Solved: The enigma of labradorite feldspar with incommensurately modulated structure
Authors:Jin, Shiyun; Xu, Huifang
Journal:American Mineralogist 102 21-32 (2017)
DOI:https://doi.org/10.2138/am-2017-5807
B-IncStrDB ID: 12332EsoNTb Entry date: 2016-08-19 Last revision: 2024-01-02
I_Modulated_Structure
Chemical data
Common Name: labradorite_An51 [ Help ]
Structural Formula Sum: Ca0.518 Na0.482 Al1.518 Si2.482 O8 [ Help ]
Compound Source: Augusta, Maine [ Help ]
Formula analytical: An51 [ Help ]
Formula weight: 270.5 Da [ Help ]
Crystallographic data and experimental details
Crystal system: triclinic [ Help ]
Superspace group name: X-1(αβγ)0 [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4 |
| 2 | -x1,-x2,-x3,-x4 |
| 3 | x1,x2,x3+1/2,x4+1/2 |
| 4 | -x1,-x2,-x3+1/2,-x4+1/2 |
| 5 | x1+1/2,x2+1/2,x3,x4+1/2 |
| 6 | -x1+1/2,-x2+1/2,-x3,-x4+1/2 |
| 7 | x1+1/2,x2+1/2,x3+1/2,x4 |
| 8 | -x1+1/2,-x2+1/2,-x3+1/2,-x4 |
a: 8.1668(10) Å [ Help ]
b: 12.8509(10) Å [ Help ]
c: 14.2086(2) Å [ Help ]
α: 93.5802(6) ° [ Help ]
β: 116.23(9) ° [ Help ]
γ: 89.8396(13) ° [ Help ]
Volume: 1334.53(3) Å3 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.06707 | 0.05463 | -0.23038 |
Z: 8 [ Help ]
Cell measurement temperature: 293 K [ Help ]
μ: 1.26 mm-1 [ Help ]
Absorption correction type: analytical [ Help ]
Absorption correction remarks: Gaussian integration method [ Help ]
Minimum transmission factor: 0.9252 [ Help ]
Maximum transmission factor: 0.9582 [ Help ]
Refinement details
Total nb. of reflections: 10168 [ Help ]
Nb. of observed reflections: 5124 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: Fsqd [ Help ]
R(obs): 0.0235 [ Help ]
wR(obs): 0.0696 [ Help ]
R(all): 0.0478 [ Help ]
wR(all): 0.0718 [ Help ]
S(all): 1.28 [ Help ]
S(obs): 1.8 [ Help ]
Nb. of reflections: 10168 [ Help ]
Nb. of parameters: 642 [ Help ]
Number of constraints: 250 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(I)+0.0004I2) [ Help ]
Δ/σ(max): 0.0388 [ Help ]
Δ/σ(mean): 0.0034 [ Help ]
Extinction method: B-C type 2 (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: -11300(255) [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| M2ca | Ca | 0.2705(2) | 0.0274(2) | 0.04913(16) | Uani | 0.0258(6) | 8 | 0.361(10) | d | ? | ? | ? |
| M1ca | Ca | 0.2684(2) | -0.0116(4) | 0.0794(4) | Uani | 0.0302(7) | 8 | 0.158(10) | d | ? | ? | ? |
| M1na | Na | 0.2684(2) | -0.0116(4) | 0.0794(4) | Uani | 0.0302(7) | 8 | 0.482(14) | d | ? | ? | ? |
| T1osi | Si | 0.49386(3) | 0.335593(18) | -0.107001(18) | Uani | 0.01011(8) | 8 | 0.4069 | d | ? | ? | ? |
| T1msi | Si | 0.50319(3) | 0.317714(17) | 0.116018(17) | Uani | 0.00995(8) | 8 | 0.6967 | d | ? | ? | ? |
| T2osi | Si | 0.68554(3) | 0.109339(17) | 0.158333(18) | Uani | 0.00992(8) | 8 | 0.7158 | d | ? | ? | ? |
| T2msi | Si | 0.18169(3) | 0.37949(17) | 0.178604(17) | Uani | 0.00979(8) | 8 | 0.6626 | d | ? | ? | ? |
| T1oal | Al | 0.49386(3) | 0.335593(18) | -0.107001(18) | Uani | 0.01011(8) | 8 | 0.5931 | d | ? | ? | ? |
| T1mal | Al | 0.50319(3) | 0.317714(17) | 0.116018(17) | Uani | 0.00995(8) | 8 | 0.3033 | d | ? | ? | ? |
| T2oal | Al | 0.68554(3) | 0.109339(17) | 0.158333(18) | Uani | 0.00992(8) | 8 | 0.2842 | d | ? | ? | ? |
| T2mal | Al | 0.18169(3) | 0.37949(17) | 0.178604(17) | Uani | 0.00979(8) | 8 | 0.3374 | d | ? | ? | ? |
| Odm | O | 0.68998(8) | 0.36705(5) | 0.21565(5) | Uani | 0.021(2) | 8 | 1 | d | ? | ? | ? |
| Oa2 | O | 0.58107(8) | -0.00691(4) | 0.13907(5) | Uani | 0.0135(2) | 8 | 1 | d | ? | ? | ? |
| Odo | O | 0.30165(8) | 0.39258(5) | 0.30849(5) | Uani | 0.0173(2) | 8 | 1 | d | ? | ? | ? |
| Oa1 | O | 0.49797(8) | 0.37147(5) | 0.01117(5) | Uani | 0.0183(2) | 8 | 1 | d | ? | ? | ? |
| Obm | O | 0.31664(8) | 0.35355(5) | 0.12255(6) | Uani | 0.0242(3) | 8 | 1 | d | ? | ? | ? |
| Obo | O | 0.81163(8) | 0.10554(5) | 0.09434(5) | Uani | 0.0181(2) | 8 | 1 | d | ? | ? | ? |
| Ocm | O | 0.51474(8) | 0.18895(5) | 0.1077(5) | Uani | 0.0179(2) | 8 | 1 | d | ? | ? | ? |
| Oco | O | 0.48585(8) | 0.20771(5) | -0.13984(5) | Uani | 0.0177(2) | 8 | 1 | d | ? | ? | ? |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| M2ca | Ca | 0.0147(5) | 0.0345(12) | 0.0217(7) | 0.0057(5) | 0.0035(4) | -0.0091(7) |
| M1ca | Ca | 0.01(4) | 0.0494(13) | 0.0257(11) | -0.004(5) | 0.0061(4) | -0.0221(9) |
| M1na | Na | 0.01(4) | 0.0494(13) | 0.0257(11) | -0.004(5) | 0.0061(4) | -0.0221(9) |
| T1osi | Si | 0.0099(10) | 0.01234(11) | 0.00788(11) | -0.00101(8) | 0.00376(8) | 0.00063(8) |
| T1msi | Si | 0.01022(10) | 0.01223(11) | 0.00718(11) | 0.00345(8) | 0.00368(8) | 0.00063(8) |
| T2osi | Si | 0.00912(10) | 0.00937(10) | 0.01016(11) | 0.00044(8) | 0.00333(8) | 0.00012(8) |
| T2msi | Si | 0.00913(10) | 0.01004(10) | 0.00964(11) | 0.00128(8) | 0.00355(8) | 0.00143(8) |
| T1oal | Al | 0.0099(10) | 0.01234(11) | 0.00788(11) | -0.00101(8) | 0.00376(8) | 0.00063(8) |
| T1mal | Al | 0.01022(10) | 0.01223(11) | 0.00718(11) | 0.00345(8) | 0.00368(8) | 0.00063(8) |
| T2oal | Al | 0.00912(10) | 0.00937(10) | 0.01016(11) | 0.00044(8) | 0.00333(8) | 0.00012(8) |
| T2mal | Al | 0.00913(10) | 0.01004(10) | 0.00964(11) | 0.00128(8) | 0.00355(8) | 0.00143(8) |
| Odm | O | 0.0182(3) | 0.0207(3) | 0.0142(3) | 0.0007(2) | -0.0015(2) | -0.0025(2) |
| Oa2 | O | 0.0129(3) | 0.012(3) | 0.0139(3) | 0.0007(2) | 0.0043(2) | 0.002(2) |
| Odo | O | 0.0166(3) | 0.0181(3) | 0.0112(3) | 0.0012(2) | 0.0008(2) | 0.001(2) |
| Oa1 | O | 0.0259(3) | 0.0215(3) | 0.01(3) | 0.0018(3) | 0.0102(3) | 0.0026(2) |
| Obm | O | 0.0192(3) | 0.0256(3) | 0.0332(4) | 0.0036(3) | 0.017(3) | -0.0012(3) |
| Obo | O | 0.0175(3) | 0.0167(3) | 0.0235(3) | -0.0029(2) | 0.0125(3) | -0.0011(2) |
| Ocm | O | 0.0165(3) | 0.0176(3) | 0.0153(3) | 0.005(2) | 0.0035(2) | -0.0009(2) |
| Oco | O | 0.0169(3) | 0.0173(3) | 0.0186(3) | -0.0022(2) | 0.0077(3) | -0.0001(2) |
Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]
| Wave vector code | q_1 |
|---|---|
| 1 | 1 |
| 2 | 2 |
Table: (Show/hide table) [ Help ]
| _jana_atom_site_occ_Fourier_absolute_site_label | _jana_atom_site_occ_Fourier_absolute |
|---|---|
| M2ca | 0.361(10) |
| M1ca | 0.158(10) |
| M1na | 0.482(14) |
| T1osi | 0.4069 |
| T1msi | 0.6967 |
| T2osi | 0.7158 |
| T2msi | 0.6626 |
| T1oal | 0.5931 |
| T1mal | 0.3033 |
| T2oal | 0.2842 |
| T2mal | 0.3374 |
Definition of the occupation Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Wave vector code |
|---|---|---|
| M2cao1 | M2ca | 1 |
| M2cao2 | M2ca | 2 |
| M1cao1 | M1ca | 1 |
| M1cao2 | M1ca | 2 |
| M1nao1 | M1na | 1 |
| M1nao2 | M1na | 2 |
| T1osio1 | T1osi | 1 |
| T1osio2 | T1osi | 2 |
| T1msio1 | T1msi | 1 |
| T1msio2 | T1msi | 2 |
| T2osio1 | T2osi | 1 |
| T2osio2 | T2osi | 2 |
| T2msio1 | T2msi | 1 |
| T2msio2 | T2msi | 2 |
| T1oalo1 | T1oal | 1 |
| T1oalo2 | T1oal | 2 |
| T1malo1 | T1mal | 1 |
| T1malo2 | T1mal | 2 |
| T2oalo1 | T2oal | 1 |
| T2oalo2 | T2oal | 2 |
| T2malo1 | T2mal | 1 |
| T2malo2 | T2mal | 2 |
Occupation Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| M2cao1 | 0.129(10) | -0.088(18) |
| M2cao2 | 0.134(12) | -0.023(9) |
| M1cao1 | -0.086(9) | 0.044(19) |
| M1cao2 | -0.017(12) | -0.024(10) |
| M1nao1 | -0.039(13) | 0.05(3) |
| M1nao2 | -0.114(17) | 0.062(14) |
| T1osio1 | 0.4313 | -0.0141 |
| T1osio2 | 0.0736 | -0.0318 |
| T1msio1 | -0.2986 | 0.2585 |
| T1msio2 | -0.0093 | 0.0982 |
| T2osio1 | 0.3069 | -0.0608 |
| T2osio2 | -0.0607 | 0.0232 |
| T2msio1 | 0.3929 | 0.0862 |
| T2msio2 | -0.1019 | -0.0441 |
| T1oalo1 | -0.4313 | 0.0141 |
| T1oalo2 | -0.0736 | 0.0318 |
| T1malo1 | 0.2986 | -0.2585 |
| T1malo2 | 0.0093 | -0.0982 |
| T2oalo1 | -0.3069 | 0.0608 |
| T2oalo2 | 0.0607 | -0.0232 |
| T2malo1 | -0.3929 | -0.0862 |
| T2malo2 | 0.1019 | 0.0441 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| M2cax1 | M2ca | x | 1 |
| M2cay1 | M2ca | y | 1 |
| M2caz1 | M2ca | z | 1 |
| M2cax2 | M2ca | x | 2 |
| M2cay2 | M2ca | y | 2 |
| M2caz2 | M2ca | z | 2 |
| M1cax1 | M1ca | x | 1 |
| M1cay1 | M1ca | y | 1 |
| M1caz1 | M1ca | z | 1 |
| M1cax2 | M1ca | x | 2 |
| M1cay2 | M1ca | y | 2 |
| M1caz2 | M1ca | z | 2 |
| M1nax1 | M1na | x | 1 |
| M1nay1 | M1na | y | 1 |
| M1naz1 | M1na | z | 1 |
| M1nax2 | M1na | x | 2 |
| M1nay2 | M1na | y | 2 |
| M1naz2 | M1na | z | 2 |
| T1osix1 | T1osi | x | 1 |
| T1osiy1 | T1osi | y | 1 |
| T1osiz1 | T1osi | z | 1 |
| T1osix2 | T1osi | x | 2 |
| T1osiy2 | T1osi | y | 2 |
| T1osiz2 | T1osi | z | 2 |
| T1msix1 | T1msi | x | 1 |
| T1msiy1 | T1msi | y | 1 |
| T1msiz1 | T1msi | z | 1 |
| T1msix2 | T1msi | x | 2 |
| T1msiy2 | T1msi | y | 2 |
| T1msiz2 | T1msi | z | 2 |
| T2osix1 | T2osi | x | 1 |
| T2osiy1 | T2osi | y | 1 |
| T2osiz1 | T2osi | z | 1 |
| T2osix2 | T2osi | x | 2 |
| T2osiy2 | T2osi | y | 2 |
| T2osiz2 | T2osi | z | 2 |
| T2msix1 | T2msi | x | 1 |
| T2msiy1 | T2msi | y | 1 |
| T2msiz1 | T2msi | z | 1 |
| T2msix2 | T2msi | x | 2 |
| T2msiy2 | T2msi | y | 2 |
| T2msiz2 | T2msi | z | 2 |
| T1oalx1 | T1oal | x | 1 |
| T1oaly1 | T1oal | y | 1 |
| T1oalz1 | T1oal | z | 1 |
| T1oalx2 | T1oal | x | 2 |
| T1oaly2 | T1oal | y | 2 |
| T1oalz2 | T1oal | z | 2 |
| T1malx1 | T1mal | x | 1 |
| T1maly1 | T1mal | y | 1 |
| T1malz1 | T1mal | z | 1 |
| T1malx2 | T1mal | x | 2 |
| T1maly2 | T1mal | y | 2 |
| T1malz2 | T1mal | z | 2 |
| T2oalx1 | T2oal | x | 1 |
| T2oaly1 | T2oal | y | 1 |
| T2oalz1 | T2oal | z | 1 |
| T2oalx2 | T2oal | x | 2 |
| T2oaly2 | T2oal | y | 2 |
| T2oalz2 | T2oal | z | 2 |
| T2malx1 | T2mal | x | 1 |
| T2maly1 | T2mal | y | 1 |
| T2malz1 | T2mal | z | 1 |
| T2malx2 | T2mal | x | 2 |
| T2maly2 | T2mal | y | 2 |
| T2malz2 | T2mal | z | 2 |
| Odmx1 | Odm | x | 1 |
| Odmy1 | Odm | y | 1 |
| Odmz1 | Odm | z | 1 |
| Odmx2 | Odm | x | 2 |
| Odmy2 | Odm | y | 2 |
| Odmz2 | Odm | z | 2 |
| Oa2x1 | Oa2 | x | 1 |
| Oa2y1 | Oa2 | y | 1 |
| Oa2z1 | Oa2 | z | 1 |
| Oa2x2 | Oa2 | x | 2 |
| Oa2y2 | Oa2 | y | 2 |
| Oa2z2 | Oa2 | z | 2 |
| Odox1 | Odo | x | 1 |
| Odoy1 | Odo | y | 1 |
| Odoz1 | Odo | z | 1 |
| Odox2 | Odo | x | 2 |
| Odoy2 | Odo | y | 2 |
| Odoz2 | Odo | z | 2 |
| Oa1x1 | Oa1 | x | 1 |
| Oa1y1 | Oa1 | y | 1 |
| Oa1z1 | Oa1 | z | 1 |
| Oa1x2 | Oa1 | x | 2 |
| Oa1y2 | Oa1 | y | 2 |
| Oa1z2 | Oa1 | z | 2 |
| Obmx1 | Obm | x | 1 |
| Obmy1 | Obm | y | 1 |
| Obmz1 | Obm | z | 1 |
| Obmx2 | Obm | x | 2 |
| Obmy2 | Obm | y | 2 |
| Obmz2 | Obm | z | 2 |
| Obox1 | Obo | x | 1 |
| Oboy1 | Obo | y | 1 |
| Oboz1 | Obo | z | 1 |
| Obox2 | Obo | x | 2 |
| Oboy2 | Obo | y | 2 |
| Oboz2 | Obo | z | 2 |
| Ocmx1 | Ocm | x | 1 |
| Ocmy1 | Ocm | y | 1 |
| Ocmz1 | Ocm | z | 1 |
| Ocmx2 | Ocm | x | 2 |
| Ocmy2 | Ocm | y | 2 |
| Ocmz2 | Ocm | z | 2 |
| Ocox1 | Oco | x | 1 |
| Ocoy1 | Oco | y | 1 |
| Ocoz1 | Oco | z | 1 |
| Ocox2 | Oco | x | 2 |
| Ocoy2 | Oco | y | 2 |
| Ocoz2 | Oco | z | 2 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| M2cax1 | -0.00426(19) | 0.0015(4) |
| M2cay1 | -0.00174(15) | -0.007(3) |
| M2caz1 | 0.00082(17) | 0.001(3) |
| M2cax2 | 0.0018(4) | -0.0002(3) |
| M2cay2 | 0.004(3) | -0.0001(2) |
| M2caz2 | -0.0015(3) | -0.0007(19) |
| M1cax1 | -0.0024(3) | 0.0008(4) |
| M1cay1 | 0.0047(8) | -0.0284(7) |
| M1caz1 | -0.0049(5) | 0.0116(8) |
| M1cax2 | -0.0018(3) | -0.0029(3) |
| M1cay2 | -0.0056(6) | 0.0004(7) |
| M1caz2 | 0.0029(5) | -0.0007(5) |
| M1nax1 | -0.0024(3) | 0.0008(4) |
| M1nay1 | 0.0047(8) | -0.0284(7) |
| M1naz1 | -0.0049(5) | 0.0116(8) |
| M1nax2 | -0.0018(3) | -0.0029(3) |
| M1nay2 | -0.0056(6) | 0.0004(7) |
| M1naz2 | 0.0029(5) | -0.0007(5) |
| T1osix1 | -0.00224(4) | -0.00602(4) |
| T1osiy1 | 0.00169(3) | 0.00959(2) |
| T1osiz1 | 0.00311(3) | 0.00134(3) |
| T1osix2 | 0.00025(7) | -0.0023(7) |
| T1osiy2 | 0.00118(4) | 0.00021(4) |
| T1osiz2 | -0.00053(5) | -0.00094(4) |
| T1msix1 | -0.0023(4) | 0.00689(4) |
| T1msiy1 | -0.00078(2) | 0.00912(2) |
| T1msiz1 | 0.00286(2) | -0.00099(2) |
| T1msix2 | -0.00003(7) | -0.00159(7) |
| T1msiy2 | 0.00009(4) | -0.00046(4) |
| T1msiz2 | -0.00046(4) | -0.00042(4) |
| T2osix1 | -0.00445(4) | 0.00216(4) |
| T2osiy1 | -0.00256(2) | 0.00586(2) |
| T2osiz1 | 0.0008(2) | -0.00184(2) |
| T2osix2 | -0.00079(7) | -0.00181(7) |
| T2osiy2 | -0.00006(4) | -0.00004(4) |
| T2osiz2 | 0.0006(4) | -0.0011(4) |
| T2msix1 | -0.00224(4) | 0.00479(4) |
| T2msiy1 | 0.00238(2) | -0.00701(2) |
| T2msiz1 | 0.00233(2) | -0.00006(2) |
| T2msix2 | -0.00131(7) | -0.0019(7) |
| T2msiy2 | -0.00065(4) | 0.00007(4) |
| T2msiz2 | 0.00003(4) | -0.00038(4) |
| T1oalx1 | -0.00224(4) | -0.00602(4) |
| T1oaly1 | 0.00169(3) | 0.00959(2) |
| T1oalz1 | 0.00311(3) | 0.00134(3) |
| T1oalx2 | 0.00025(7) | -0.0023(7) |
| T1oaly2 | 0.00118(4) | 0.00021(4) |
| T1oalz2 | -0.00053(5) | -0.00094(4) |
| T1malx1 | -0.0023(4) | 0.00689(4) |
| T1maly1 | -0.00078(2) | 0.00912(2) |
| T1malz1 | 0.00286(2) | -0.00099(2) |
| T1malx2 | -0.00003(7) | -0.00159(7) |
| T1maly2 | 0.00009(4) | -0.00046(4) |
| T1malz2 | -0.00046(4) | -0.00042(4) |
| T2oalx1 | -0.00445(4) | 0.00216(4) |
| T2oaly1 | -0.00256(2) | 0.00586(2) |
| T2oalz1 | 0.0008(2) | -0.00184(2) |
| T2oalx2 | -0.00079(7) | -0.00181(7) |
| T2oaly2 | -0.00006(4) | -0.00004(4) |
| T2oalz2 | 0.0006(4) | -0.0011(4) |
| T2malx1 | -0.00224(4) | 0.00479(4) |
| T2maly1 | 0.00238(2) | -0.00701(2) |
| T2malz1 | 0.00233(2) | -0.00006(2) |
| T2malx2 | -0.00131(7) | -0.0019(7) |
| T2maly2 | -0.00065(4) | 0.00007(4) |
| T2malz2 | 0.00003(4) | -0.00038(4) |
| Odmx1 | 0.00732(10) | 0.002(10) |
| Odmy1 | 0.00165(6) | 0.00922(6) |
| Odmz1 | 0.00233(6) | -0.00143(6) |
| Odmx2 | 0.00015(17) | -0.00158(17) |
| Odmy2 | -0.00054(9) | -0.00095(9) |
| Odmz2 | -0.00044(10) | -0.0018(10) |
| Oa2x1 | -0.00294(9) | -0.00455(9) |
| Oa2y1 | 0.00085(5) | 0.00819(5) |
| Oa2z1 | 0.00005(6) | -0.00008(6) |
| Oa2x2 | -0.0032(16) | -0.00174(15) |
| Oa2y2 | -0.00027(9) | 0.00022(9) |
| Oa2z2 | -0.00005(10) | -0.00172(10) |
| Odox1 | -0.008(10) | 0.00494(10) |
| Odoy1 | 0.0017(6) | -0.00998(6) |
| Odoz1 | -0.00168(6) | -0.00012(6) |
| Odox2 | -0.00062(16) | -0.00403(17) |
| Odoy2 | 0.00008(9) | 0.00081(9) |
| Odoz2 | 0.00127(10) | -0.00008(10) |
| Oa1x1 | -0.0085(11) | -0.00234(11) |
| Oa1y1 | -0.00106(6) | 0.01413(6) |
| Oa1z1 | -0.00132(6) | 0.00181(6) |
| Oa1x2 | 0.00181(17) | -0.00331(17) |
| Oa1y2 | 0.00155(9) | -0.00105(9) |
| Oa1z2 | -0.00065(10) | -0.0005(10) |
| Obmx1 | -0.00214(11) | 0.01079(11) |
| Obmy1 | -0.00124(6) | -0.00081(6) |
| Obmz1 | 0.00876(7) | 0.00407(7) |
| Obmx2 | -0.00118(17) | 0.00197(17) |
| Obmy2 | 0.00136(9) | -0.00134(10) |
| Obmz2 | -0.0017(11) | 0.00182(11) |
| Obox1 | -0.00766(10) | 0.00419(10) |
| Oboy1 | -0.00106(6) | -0.00617(6) |
| Oboz1 | 0.00317(6) | -0.00038(6) |
| Obox2 | 0.00117(17) | -0.00331(16) |
| Oboy2 | -0.00191(9) | 0.00122(9) |
| Oboz2 | 0.00042(10) | -0.00196(10) |
| Ocmx1 | 0.00059(11) | 0.01302(10) |
| Ocmy1 | -0.00422(6) | 0.01234(6) |
| Ocmz1 | 0.00282(6) | -0.00538(6) |
| Ocmx2 | -0.00297(17) | -0.0026(16) |
| Ocmy2 | -0.00055(9) | 0.00032(9) |
| Ocmz2 | -0.0013(10) | -0.00025(10) |
| Ocox1 | 0.00181(10) | -0.01117(10) |
| Ocoy1 | 0.00612(6) | 0.00975(6) |
| Ocoz1 | 0.00449(6) | 0.00201(6) |
| Ocox2 | 0.00145(16) | -0.0021(17) |
| Ocoy2 | 0.00249(9) | -0.00009(9) |
| Ocoz2 | 0(10) | -0.00148(10) |
Definition of the ADP Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Tensor element | Wave vector code |
|---|---|---|---|
| M2caU111 | M2ca | U11 | 1 |
| M2caU221 | M2ca | U22 | 1 |
| M2caU331 | M2ca | U33 | 1 |
| M2caU121 | M2ca | U12 | 1 |
| M2caU131 | M2ca | U13 | 1 |
| M2caU231 | M2ca | U23 | 1 |
| M2caU112 | M2ca | U11 | 2 |
| M2caU222 | M2ca | U22 | 2 |
| M2caU332 | M2ca | U33 | 2 |
| M2caU122 | M2ca | U12 | 2 |
| M2caU132 | M2ca | U13 | 2 |
| M2caU232 | M2ca | U23 | 2 |
| M1caU111 | M1ca | U11 | 1 |
| M1caU221 | M1ca | U22 | 1 |
| M1caU331 | M1ca | U33 | 1 |
| M1caU121 | M1ca | U12 | 1 |
| M1caU131 | M1ca | U13 | 1 |
| M1caU231 | M1ca | U23 | 1 |
| M1caU112 | M1ca | U11 | 2 |
| M1caU222 | M1ca | U22 | 2 |
| M1caU332 | M1ca | U33 | 2 |
| M1caU122 | M1ca | U12 | 2 |
| M1caU132 | M1ca | U13 | 2 |
| M1caU232 | M1ca | U23 | 2 |
| M1naU111 | M1na | U11 | 1 |
| M1naU221 | M1na | U22 | 1 |
| M1naU331 | M1na | U33 | 1 |
| M1naU121 | M1na | U12 | 1 |
| M1naU131 | M1na | U13 | 1 |
| M1naU231 | M1na | U23 | 1 |
| M1naU112 | M1na | U11 | 2 |
| M1naU222 | M1na | U22 | 2 |
| M1naU332 | M1na | U33 | 2 |
| M1naU122 | M1na | U12 | 2 |
| M1naU132 | M1na | U13 | 2 |
| M1naU232 | M1na | U23 | 2 |
| T1osiU111 | T1osi | U11 | 1 |
| T1osiU221 | T1osi | U22 | 1 |
| T1osiU331 | T1osi | U33 | 1 |
| T1osiU121 | T1osi | U12 | 1 |
| T1osiU131 | T1osi | U13 | 1 |
| T1osiU231 | T1osi | U23 | 1 |
| T1osiU112 | T1osi | U11 | 2 |
| T1osiU222 | T1osi | U22 | 2 |
| T1osiU332 | T1osi | U33 | 2 |
| T1osiU122 | T1osi | U12 | 2 |
| T1osiU132 | T1osi | U13 | 2 |
| T1osiU232 | T1osi | U23 | 2 |
| T1msiU111 | T1msi | U11 | 1 |
| T1msiU221 | T1msi | U22 | 1 |
| T1msiU331 | T1msi | U33 | 1 |
| T1msiU121 | T1msi | U12 | 1 |
| T1msiU131 | T1msi | U13 | 1 |
| T1msiU231 | T1msi | U23 | 1 |
| T1msiU112 | T1msi | U11 | 2 |
| T1msiU222 | T1msi | U22 | 2 |
| T1msiU332 | T1msi | U33 | 2 |
| T1msiU122 | T1msi | U12 | 2 |
| T1msiU132 | T1msi | U13 | 2 |
| T1msiU232 | T1msi | U23 | 2 |
| T2osiU111 | T2osi | U11 | 1 |
| T2osiU221 | T2osi | U22 | 1 |
| T2osiU331 | T2osi | U33 | 1 |
| T2osiU121 | T2osi | U12 | 1 |
| T2osiU131 | T2osi | U13 | 1 |
| T2osiU231 | T2osi | U23 | 1 |
| T2osiU112 | T2osi | U11 | 2 |
| T2osiU222 | T2osi | U22 | 2 |
| T2osiU332 | T2osi | U33 | 2 |
| T2osiU122 | T2osi | U12 | 2 |
| T2osiU132 | T2osi | U13 | 2 |
| T2osiU232 | T2osi | U23 | 2 |
| T2msiU111 | T2msi | U11 | 1 |
| T2msiU221 | T2msi | U22 | 1 |
| T2msiU331 | T2msi | U33 | 1 |
| T2msiU121 | T2msi | U12 | 1 |
| T2msiU131 | T2msi | U13 | 1 |
| T2msiU231 | T2msi | U23 | 1 |
| T2msiU112 | T2msi | U11 | 2 |
| T2msiU222 | T2msi | U22 | 2 |
| T2msiU332 | T2msi | U33 | 2 |
| T2msiU122 | T2msi | U12 | 2 |
| T2msiU132 | T2msi | U13 | 2 |
| T2msiU232 | T2msi | U23 | 2 |
| T1oalU111 | T1oal | U11 | 1 |
| T1oalU221 | T1oal | U22 | 1 |
| T1oalU331 | T1oal | U33 | 1 |
| T1oalU121 | T1oal | U12 | 1 |
| T1oalU131 | T1oal | U13 | 1 |
| T1oalU231 | T1oal | U23 | 1 |
| T1oalU112 | T1oal | U11 | 2 |
| T1oalU222 | T1oal | U22 | 2 |
| T1oalU332 | T1oal | U33 | 2 |
| T1oalU122 | T1oal | U12 | 2 |
| T1oalU132 | T1oal | U13 | 2 |
| T1oalU232 | T1oal | U23 | 2 |
| T1malU111 | T1mal | U11 | 1 |
| T1malU221 | T1mal | U22 | 1 |
| T1malU331 | T1mal | U33 | 1 |
| T1malU121 | T1mal | U12 | 1 |
| T1malU131 | T1mal | U13 | 1 |
| T1malU231 | T1mal | U23 | 1 |
| T1malU112 | T1mal | U11 | 2 |
| T1malU222 | T1mal | U22 | 2 |
| T1malU332 | T1mal | U33 | 2 |
| T1malU122 | T1mal | U12 | 2 |
| T1malU132 | T1mal | U13 | 2 |
| T1malU232 | T1mal | U23 | 2 |
| T2oalU111 | T2oal | U11 | 1 |
| T2oalU221 | T2oal | U22 | 1 |
| T2oalU331 | T2oal | U33 | 1 |
| T2oalU121 | T2oal | U12 | 1 |
| T2oalU131 | T2oal | U13 | 1 |
| T2oalU231 | T2oal | U23 | 1 |
| T2oalU112 | T2oal | U11 | 2 |
| T2oalU222 | T2oal | U22 | 2 |
| T2oalU332 | T2oal | U33 | 2 |
| T2oalU122 | T2oal | U12 | 2 |
| T2oalU132 | T2oal | U13 | 2 |
| T2oalU232 | T2oal | U23 | 2 |
| T2malU111 | T2mal | U11 | 1 |
| T2malU221 | T2mal | U22 | 1 |
| T2malU331 | T2mal | U33 | 1 |
| T2malU121 | T2mal | U12 | 1 |
| T2malU131 | T2mal | U13 | 1 |
| T2malU231 | T2mal | U23 | 1 |
| T2malU112 | T2mal | U11 | 2 |
| T2malU222 | T2mal | U22 | 2 |
| T2malU332 | T2mal | U33 | 2 |
| T2malU122 | T2mal | U12 | 2 |
| T2malU132 | T2mal | U13 | 2 |
| T2malU232 | T2mal | U23 | 2 |
| OdmU111 | Odm | U11 | 1 |
| OdmU221 | Odm | U22 | 1 |
| OdmU331 | Odm | U33 | 1 |
| OdmU121 | Odm | U12 | 1 |
| OdmU131 | Odm | U13 | 1 |
| OdmU231 | Odm | U23 | 1 |
| OdmU112 | Odm | U11 | 2 |
| OdmU222 | Odm | U22 | 2 |
| OdmU332 | Odm | U33 | 2 |
| OdmU122 | Odm | U12 | 2 |
| OdmU132 | Odm | U13 | 2 |
| OdmU232 | Odm | U23 | 2 |
| Oa2U111 | Oa2 | U11 | 1 |
| Oa2U221 | Oa2 | U22 | 1 |
| Oa2U331 | Oa2 | U33 | 1 |
| Oa2U121 | Oa2 | U12 | 1 |
| Oa2U131 | Oa2 | U13 | 1 |
| Oa2U231 | Oa2 | U23 | 1 |
| Oa2U112 | Oa2 | U11 | 2 |
| Oa2U222 | Oa2 | U22 | 2 |
| Oa2U332 | Oa2 | U33 | 2 |
| Oa2U122 | Oa2 | U12 | 2 |
| Oa2U132 | Oa2 | U13 | 2 |
| Oa2U232 | Oa2 | U23 | 2 |
| OdoU111 | Odo | U11 | 1 |
| OdoU221 | Odo | U22 | 1 |
| OdoU331 | Odo | U33 | 1 |
| OdoU121 | Odo | U12 | 1 |
| OdoU131 | Odo | U13 | 1 |
| OdoU231 | Odo | U23 | 1 |
| OdoU112 | Odo | U11 | 2 |
| OdoU222 | Odo | U22 | 2 |
| OdoU332 | Odo | U33 | 2 |
| OdoU122 | Odo | U12 | 2 |
| OdoU132 | Odo | U13 | 2 |
| OdoU232 | Odo | U23 | 2 |
| Oa1U111 | Oa1 | U11 | 1 |
| Oa1U221 | Oa1 | U22 | 1 |
| Oa1U331 | Oa1 | U33 | 1 |
| Oa1U121 | Oa1 | U12 | 1 |
| Oa1U131 | Oa1 | U13 | 1 |
| Oa1U231 | Oa1 | U23 | 1 |
| Oa1U112 | Oa1 | U11 | 2 |
| Oa1U222 | Oa1 | U22 | 2 |
| Oa1U332 | Oa1 | U33 | 2 |
| Oa1U122 | Oa1 | U12 | 2 |
| Oa1U132 | Oa1 | U13 | 2 |
| Oa1U232 | Oa1 | U23 | 2 |
| ObmU111 | Obm | U11 | 1 |
| ObmU221 | Obm | U22 | 1 |
| ObmU331 | Obm | U33 | 1 |
| ObmU121 | Obm | U12 | 1 |
| ObmU131 | Obm | U13 | 1 |
| ObmU231 | Obm | U23 | 1 |
| ObmU112 | Obm | U11 | 2 |
| ObmU222 | Obm | U22 | 2 |
| ObmU332 | Obm | U33 | 2 |
| ObmU122 | Obm | U12 | 2 |
| ObmU132 | Obm | U13 | 2 |
| ObmU232 | Obm | U23 | 2 |
| OboU111 | Obo | U11 | 1 |
| OboU221 | Obo | U22 | 1 |
| OboU331 | Obo | U33 | 1 |
| OboU121 | Obo | U12 | 1 |
| OboU131 | Obo | U13 | 1 |
| OboU231 | Obo | U23 | 1 |
| OboU112 | Obo | U11 | 2 |
| OboU222 | Obo | U22 | 2 |
| OboU332 | Obo | U33 | 2 |
| OboU122 | Obo | U12 | 2 |
| OboU132 | Obo | U13 | 2 |
| OboU232 | Obo | U23 | 2 |
| OcmU111 | Ocm | U11 | 1 |
| OcmU221 | Ocm | U22 | 1 |
| OcmU331 | Ocm | U33 | 1 |
| OcmU121 | Ocm | U12 | 1 |
| OcmU131 | Ocm | U13 | 1 |
| OcmU231 | Ocm | U23 | 1 |
| OcmU112 | Ocm | U11 | 2 |
| OcmU222 | Ocm | U22 | 2 |
| OcmU332 | Ocm | U33 | 2 |
| OcmU122 | Ocm | U12 | 2 |
| OcmU132 | Ocm | U13 | 2 |
| OcmU232 | Ocm | U23 | 2 |
| OcoU111 | Oco | U11 | 1 |
| OcoU221 | Oco | U22 | 1 |
| OcoU331 | Oco | U33 | 1 |
| OcoU121 | Oco | U12 | 1 |
| OcoU131 | Oco | U13 | 1 |
| OcoU231 | Oco | U23 | 1 |
| OcoU112 | Oco | U11 | 2 |
| OcoU222 | Oco | U22 | 2 |
| OcoU332 | Oco | U33 | 2 |
| OcoU122 | Oco | U12 | 2 |
| OcoU132 | Oco | U13 | 2 |
| OcoU232 | Oco | U23 | 2 |
ADP Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| M2caU111 | -0.0009(4) | 0.0063(8) |
| M2caU221 | -0.0048(8) | 0.03(2) |
| M2caU331 | -0.0045(7) | 0.0151(13) |
| M2caU121 | -0.0007(4) | 0.0043(8) |
| M2caU131 | 0.0007(4) | 0.0021(7) |
| M2caU231 | 0.0043(5) | -0.0131(13) |
| M2caU112 | -0.008(9) | -0.0009(8) |
| M2caU222 | -0.0164(16) | -0.0048(13) |
| M2caU332 | -0.0099(12) | -0.0047(11) |
| M2caU122 | 0.0003(8) | 0.0006(7) |
| M2caU132 | -0.0028(8) | 0.0001(7) |
| M2caU232 | 0.005(11) | 0.0048(9) |
| M1caU111 | -0.001(5) | -0.0013(6) |
| M1caU221 | 0(3) | -0.0154(15) |
| M1caU331 | -0.001(18) | -0.0088(19) |
| M1caU121 | 0.0022(8) | -0.0066(8) |
| M1caU131 | -0.0013(6) | 0.0032(7) |
| M1caU231 | 0.002(2) | 0.0092(12) |
| M1caU112 | 0.0001(7) | 0.0002(7) |
| M1caU222 | 0.015(2) | 0.012(3) |
| M1caU332 | -0.0016(17) | 0.0036(18) |
| M1caU122 | -0.0068(9) | -0.0033(9) |
| M1caU132 | 0.0031(8) | 0.001(8) |
| M1caU232 | -0.001(14) | -0.0062(19) |
| M1naU111 | -0.001(5) | -0.0013(6) |
| M1naU221 | 0(3) | -0.0154(15) |
| M1naU331 | -0.001(18) | -0.0088(19) |
| M1naU121 | 0.0022(8) | -0.0066(8) |
| M1naU131 | -0.0013(6) | 0.0032(7) |
| M1naU231 | 0.002(2) | 0.0092(12) |
| M1naU112 | 0.0001(7) | 0.0002(7) |
| M1naU222 | 0.015(2) | 0.012(3) |
| M1naU332 | -0.0016(17) | 0.0036(18) |
| M1naU122 | -0.0068(9) | -0.0033(9) |
| M1naU132 | 0.0031(8) | 0.001(8) |
| M1naU232 | -0.001(14) | -0.0062(19) |
| T1osiU111 | 0.00026(15) | 0.00041(15) |
| T1osiU221 | 0.00065(16) | -0.00101(15) |
| T1osiU331 | -0.00138(16) | 0.00022(16) |
| T1osiU121 | -0.00111(12) | 0.00002(12) |
| T1osiU131 | 0(14) | 0.00008(13) |
| T1osiU231 | -0.00072(13) | -0.00026(12) |
| T1osiU112 | 0.0002(3) | 0.0002(3) |
| T1osiU222 | 0.0028(3) | -0.0008(3) |
| T1osiU332 | 0.0008(3) | 0.0001(3) |
| T1osiU122 | -0.0009(2) | 0.0004(2) |
| T1osiU132 | 0.0001(2) | 0.0004(2) |
| T1osiU232 | 0.0001(2) | 0.0002(2) |
| T1msiU111 | 0.00001(15) | 0.00054(15) |
| T1msiU221 | -0.0003(15) | 0.00158(14) |
| T1msiU331 | 0.00037(16) | 0.00058(16) |
| T1msiU121 | -0.0008(12) | 0.0001(12) |
| T1msiU131 | 0.00034(13) | 0.00048(13) |
| T1msiU231 | -0.00045(12) | 0.00006(12) |
| T1msiU112 | 0.0006(3) | 0.0003(3) |
| T1msiU222 | 0.0029(3) | 0(3) |
| T1msiU332 | 0(3) | -0.0006(3) |
| T1msiU122 | 0.0012(2) | -0.0001(2) |
| T1msiU132 | -0.0001(2) | 0(2) |
| T1msiU232 | -0.0006(2) | -0.0002(2) |
| T2osiU111 | -0.0003(15) | -0.00046(15) |
| T2osiU221 | -0.00007(14) | 0.00043(13) |
| T2osiU331 | 0.00142(16) | -0.00039(16) |
| T2osiU121 | -0.00022(11) | -0.0002(11) |
| T2osiU131 | 0.00023(13) | 0.00015(13) |
| T2osiU231 | -0.00116(12) | -0.00032(12) |
| T2osiU112 | -0.0001(3) | 0.0003(3) |
| T2osiU222 | 0.001(3) | 0.0005(3) |
| T2osiU332 | 0.001(3) | 0.0004(3) |
| T2osiU122 | -0.0001(2) | 0.0003(2) |
| T2osiU132 | 0.0002(2) | 0.0004(2) |
| T2osiU232 | -0.0009(2) | 0.0002(2) |
| T2msiU111 | 0.00012(15) | 0.0004(14) |
| T2msiU221 | -0.00116(15) | -0.00035(14) |
| T2msiU331 | -0.00002(16) | 0.00044(16) |
| T2msiU121 | 0.00082(12) | 0.00027(11) |
| T2msiU131 | -0.00022(13) | 0.00039(13) |
| T2msiU231 | -0.00004(12) | 0.00033(12) |
| T2msiU112 | 0.0002(3) | 0.0001(3) |
| T2msiU222 | 0.0016(3) | 0.0001(3) |
| T2msiU332 | -0.0003(3) | -0.0001(3) |
| T2msiU122 | -0.0001(2) | -0.0001(2) |
| T2msiU132 | -0.0002(2) | 0(2) |
| T2msiU232 | 0(2) | -0.0002(2) |
| T1oalU111 | 0.00026(15) | 0.00041(15) |
| T1oalU221 | 0.00065(16) | -0.00101(15) |
| T1oalU331 | -0.00138(16) | 0.00022(16) |
| T1oalU121 | -0.00111(12) | 0.00002(12) |
| T1oalU131 | 0(14) | 0.00008(13) |
| T1oalU231 | -0.00072(13) | -0.00026(12) |
| T1oalU112 | 0.0002(3) | 0.0002(3) |
| T1oalU222 | 0.0028(3) | -0.0008(3) |
| T1oalU332 | 0.0008(3) | 0.0001(3) |
| T1oalU122 | -0.0009(2) | 0.0004(2) |
| T1oalU132 | 0.0001(2) | 0.0004(2) |
| T1oalU232 | 0.0001(2) | 0.0002(2) |
| T1malU111 | 0.00001(15) | 0.00054(15) |
| T1malU221 | -0.0003(15) | 0.00158(14) |
| T1malU331 | 0.00037(16) | 0.00058(16) |
| T1malU121 | -0.0008(12) | 0.0001(12) |
| T1malU131 | 0.00034(13) | 0.00048(13) |
| T1malU231 | -0.00045(12) | 0.00006(12) |
| T1malU112 | 0.0006(3) | 0.0003(3) |
| T1malU222 | 0.0029(3) | 0(3) |
| T1malU332 | 0(3) | -0.0006(3) |
| T1malU122 | 0.0012(2) | -0.0001(2) |
| T1malU132 | -0.0001(2) | 0(2) |
| T1malU232 | -0.0006(2) | -0.0002(2) |
| T2oalU111 | -0.0003(15) | -0.00046(15) |
| T2oalU221 | -0.00007(14) | 0.00043(13) |
| T2oalU331 | 0.00142(16) | -0.00039(16) |
| T2oalU121 | -0.00022(11) | -0.0002(11) |
| T2oalU131 | 0.00023(13) | 0.00015(13) |
| T2oalU231 | -0.00116(12) | -0.00032(12) |
| T2oalU112 | -0.0001(3) | 0.0003(3) |
| T2oalU222 | 0.001(3) | 0.0005(3) |
| T2oalU332 | 0.001(3) | 0.0004(3) |
| T2oalU122 | -0.0001(2) | 0.0003(2) |
| T2oalU132 | 0.0002(2) | 0.0004(2) |
| T2oalU232 | -0.0009(2) | 0.0002(2) |
| T2malU111 | 0.00012(15) | 0.0004(14) |
| T2malU221 | -0.00116(15) | -0.00035(14) |
| T2malU331 | -0.00002(16) | 0.00044(16) |
| T2malU121 | 0.00082(12) | 0.00027(11) |
| T2malU131 | -0.00022(13) | 0.00039(13) |
| T2malU231 | -0.00004(12) | 0.00033(12) |
| T2malU112 | 0.0002(3) | 0.0001(3) |
| T2malU222 | 0.0016(3) | 0.0001(3) |
| T2malU332 | -0.0003(3) | -0.0001(3) |
| T2malU122 | -0.0001(2) | -0.0001(2) |
| T2malU132 | -0.0002(2) | 0(2) |
| T2malU232 | 0(2) | -0.0002(2) |
| OdmU111 | -0.0008(4) | 0.0027(4) |
| OdmU221 | -0.0018(4) | -0.0002(4) |
| OdmU331 | 0.0004(4) | 0.0007(4) |
| OdmU121 | -0.0008(3) | 0.0004(3) |
| OdmU131 | -0.0003(4) | -0.0015(4) |
| OdmU231 | -0.0022(4) | -0.0008(3) |
| OdmU112 | -0.0007(8) | 0(8) |
| OdmU222 | 0.0035(7) | -0.0001(7) |
| OdmU332 | 0.0006(8) | -0.0013(8) |
| OdmU122 | 0.0006(6) | -0.0001(6) |
| OdmU132 | -0.0006(6) | 0.0005(6) |
| OdmU232 | -0.0008(6) | -0.0001(6) |
| Oa2U111 | -0.0005(4) | -0.0018(4) |
| Oa2U221 | 0.0002(4) | 0.0008(4) |
| Oa2U331 | 0(4) | 0.0003(4) |
| Oa2U121 | -0.0024(3) | 0.0003(3) |
| Oa2U131 | -0.0001(3) | -0.0003(3) |
| Oa2U231 | -0.0023(3) | 0.0003(3) |
| Oa2U112 | -0.0003(7) | -0.0004(7) |
| Oa2U222 | 0.001(6) | 0.0009(6) |
| Oa2U332 | 0.0005(8) | -0.0013(8) |
| Oa2U122 | 0.0004(5) | 0.0007(5) |
| Oa2U132 | 0.0005(6) | -0.0012(6) |
| Oa2U232 | 0.0001(6) | 0.0003(6) |
| OdoU111 | -0.0006(4) | -0.0005(4) |
| OdoU221 | -0.0021(4) | 0.0009(4) |
| OdoU331 | -0.0004(4) | -0.0003(4) |
| OdoU121 | 0.0014(3) | -0.0012(3) |
| OdoU131 | -0.0009(4) | 0(4) |
| OdoU231 | -0.0003(3) | 0.0011(3) |
| OdoU112 | -0.0002(7) | -0.0019(7) |
| OdoU222 | 0.0026(7) | -0.0016(7) |
| OdoU332 | 0(8) | 0.0008(8) |
| OdoU122 | -0.0005(6) | 0.0007(5) |
| OdoU132 | -0.0003(6) | 0.0015(6) |
| OdoU232 | -0.0005(6) | -0.0003(6) |
| Oa1U111 | -0.0025(5) | 0.007(5) |
| Oa1U221 | -0.0025(5) | 0.001(4) |
| Oa1U331 | -0.0004(4) | 0.0013(4) |
| Oa1U121 | -0.0038(4) | 0.0005(3) |
| Oa1U131 | -0.0007(4) | 0.0023(4) |
| Oa1U231 | -0.0019(4) | 0.0007(3) |
| Oa1U112 | 0.0001(8) | -0.0004(8) |
| Oa1U222 | 0.0051(7) | -0.0006(7) |
| Oa1U332 | -0.0014(8) | -0.0002(8) |
| Oa1U122 | 0.001(6) | 0.0005(6) |
| Oa1U132 | -0.001(6) | 0.0001(7) |
| Oa1U232 | 0.0011(6) | -0.0006(6) |
| ObmU111 | 0.0024(4) | 0.0028(5) |
| ObmU221 | -0.0017(4) | 0.0038(4) |
| ObmU331 | 0.0021(6) | 0.0088(6) |
| ObmU121 | -0.0007(3) | 0.0013(4) |
| ObmU131 | 0.0028(4) | 0.0065(4) |
| ObmU231 | 0.0002(4) | 0.0014(4) |
| ObmU112 | 0.0002(8) | -0.0003(7) |
| ObmU222 | -0.0026(8) | -0.0024(8) |
| ObmU332 | 0.0015(9) | -0.0036(9) |
| ObmU122 | 0.0002(6) | 0.0008(6) |
| ObmU132 | 0.0005(7) | -0.001(7) |
| ObmU232 | -0.001(7) | 0.0032(7) |
| OboU111 | -0.0005(4) | 0.0004(4) |
| OboU221 | -0.0012(4) | -0.0003(4) |
| OboU331 | 0.0025(5) | 0.0003(5) |
| OboU121 | 0.0023(3) | -0.0002(3) |
| OboU131 | 0.001(4) | 0.0007(4) |
| OboU231 | 0.001(3) | -0.0001(3) |
| OboU112 | -0.0014(7) | 0.0006(7) |
| OboU222 | 0.001(7) | 0.0004(7) |
| OboU332 | 0.0007(9) | 0.0024(8) |
| OboU122 | -0.0017(6) | -0.0003(6) |
| OboU132 | -0.0001(7) | 0.0019(7) |
| OboU232 | -0.0016(6) | -0.0006(6) |
| OcmU111 | -0.0038(4) | 0.0019(4) |
| OcmU221 | 0.0024(4) | 0.0018(4) |
| OcmU331 | 0.0002(5) | 0.0001(4) |
| OcmU121 | 0.0003(4) | 0.0017(3) |
| OcmU131 | -0.0001(4) | -0.0005(4) |
| OcmU231 | 0.0005(4) | 0(3) |
| OcmU112 | 0.0017(7) | 0.0008(7) |
| OcmU222 | 0.0028(7) | 0.0015(7) |
| OcmU332 | -0.0004(8) | -0.0011(8) |
| OcmU122 | 0.0026(5) | 0.0019(5) |
| OcmU132 | -0.0012(6) | 0.0003(6) |
| OcmU232 | -0.001(6) | 0.0019(6) |
| OcoU111 | 0.0021(4) | 0.0018(4) |
| OcoU221 | 0.0026(4) | -0.0022(4) |
| OcoU331 | 0.0006(5) | 0.0003(5) |
| OcoU121 | 0.0002(3) | 0.0009(3) |
| OcoU131 | 0.0019(4) | -0.0006(4) |
| OcoU231 | -0.0002(3) | -0.0004(4) |
| OcoU112 | 0.0007(7) | 0.0015(7) |
| OcoU222 | 0.0001(7) | 0.0003(7) |
| OcoU332 | -0.0007(8) | 0.0003(8) |
| OcoU122 | -0.0025(5) | 0.0014(5) |
| OcoU132 | -0.0007(7) | 0.0006(6) |
| OcoU232 | -0.0019(6) | 0.0012(6) |
II_Average_Structure
Chemical data
Common Name: labradorite_An51 [ Help ]
Formula analytical: An51 [ Help ]
Structural Formula Sum: Ca0.522 Na0.478 Al1.522 Si2.478 O8 [ Help ]
Formula weight: 270.567 Da [ Help ]
Compound Source: Augusta, Maine [ Help ]
Crystallographic data and experimental details
Crystal system: triclinic [ Help ]
Space group name (H-M): C-1 [ Help ]
Space group name (Hall): -C [ Help ]
Symmetry operations of the space group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x,y,z |
| 2 | -x,-y,-z |
| 3 | x+1/2,y+1/2,z |
| 4 | -x+1/2,-y+1/2,-z |
a: 8.1668(10) Å [ Help ]
b: 12.8509(10) Å [ Help ]
c: 7.1043(10) Å [ Help ]
α: 93.5802(6) ° [ Help ]
β: 116.23(9) ° [ Help ]
γ: 89.8396(13) ° [ Help ]
Volume: 667.263(14) Å3 [ Help ]
Z: 4 [ Help ]
Cell measurement temperature: 293 K [ Help ]
μ: 1.248 mm-1 [ Help ]
Absorption correction type: analytical [ Help ]
Absorption correction remarks: Gaussian integration method [ Help ]
Minimum transmission factor: 0.9252 [ Help ]
Maximum transmission factor: 0.9582 [ Help ]
Refinement details
Total nb. of reflections: 2033 [ Help ]
Nb. of observed reflections: 1842 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: Fsqd [ Help ]
R(obs): 0.0244 [ Help ]
wR(obs): 0.08 [ Help ]
R(all): 0.0267 [ Help ]
wR(all): 0.0803 [ Help ]
S(all): 2.64 [ Help ]
S(obs): 2.77 [ Help ]
Nb. of reflections: 2033 [ Help ]
Nb. of parameters: 131 [ Help ]
Number of constraints: 59 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(I)+0.0004I2) [ Help ]
Δ/σ(max): 0.0476 [ Help ]
Δ/σ(mean): 0.0032 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: -2300(255) [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| M2ca | Ca | 0.2697(12) | 0.02878(11) | 0.1021(2) | Uani | 0.0206(4) | 4 | 0.328(7) | d | ? | ? | ? |
| M2na | Na | 0.2697(12) | 0.02878(11) | 0.1021(2) | Uani | 0.0206(4) | 4 | 0.199(10) | d | ? | ? | ? |
| M1ca | Ca | 0.269(17) | -0.0257(2) | 0.1719(3) | Uani | 0.0339(9) | 4 | 0.19(3) | d | ? | ? | ? |
| M1na | Na | 0.269(17) | -0.0257(2) | 0.1719(3) | Uani | 0.0339(9) | 4 | 0.28(3) | d | ? | ? | ? |
| T1osi | Si | 0.49387(6) | 0.33567(4) | -0.21377(8) | Uani | 0.01438(17) | 4 | 0.4016 | d | ? | ? | ? |
| T1msi | Si | 0.50323(6) | 0.3177(4) | 0.23193(7) | Uani | 0.01398(17) | 4 | 0.697 | d | ? | ? | ? |
| T2osi | Si | 0.68547(6) | 0.10928(4) | 0.31662(7) | Uani | 0.01212(16) | 4 | 0.7224 | d | ? | ? | ? |
| T2msi | Si | 0.18165(6) | 0.37952(4) | 0.35731(7) | Uani | 0.01229(17) | 4 | 0.657 | d | ? | ? | ? |
| T1oal | Al | 0.49387(6) | 0.33567(4) | -0.21377(8) | Uani | 0.01438(17) | 4 | 0.5984 | d | ? | ? | ? |
| T1mal | Al | 0.50323(6) | 0.3177(4) | 0.23193(7) | Uani | 0.01398(17) | 4 | 0.303 | d | ? | ? | ? |
| T2oal | Al | 0.68547(6) | 0.10928(4) | 0.31662(7) | Uani | 0.01212(16) | 4 | 0.2776 | d | ? | ? | ? |
| T2mal | Al | 0.18165(6) | 0.37952(4) | 0.35731(7) | Uani | 0.01229(17) | 4 | 0.343 | d | ? | ? | ? |
| Oa1 | O | 0.49785(18) | 0.37113(11) | 0.0221(2) | Uani | 0.0255(5) | 4 | 1 | d | ? | ? | ? |
| Oa2 | O | 0.58094(16) | -0.00688(9) | 0.278(19) | Uani | 0.0162(4) | 4 | 1 | d | ? | ? | ? |
| Obo | O | 0.81143(17) | 0.10559(11) | 0.1886(2) | Uani | 0.0214(5) | 4 | 1 | d | ? | ? | ? |
| Obm | O | 0.31632(19) | 0.35352(12) | 0.2447(2) | Uani | 0.0289(5) | 4 | 1 | d | ? | ? | ? |
| Oco | O | 0.48582(18) | 0.2078(11) | -0.2798(2) | Uani | 0.0244(6) | 4 | 1 | d | ? | ? | ? |
| Ocm | O | 0.51425(17) | 0.1887(10) | 0.2155(2) | Uani | 0.0285(5) | 4 | 1 | d | ? | ? | ? |
| Odo | O | 0.30138(18) | 0.39282(12) | 0.6171(2) | Uani | 0.0215(5) | 4 | 1 | d | ? | ? | ? |
| Odm | O | 0.68996(18) | 0.36705(12) | 0.4314(2) | Uani | 0.0247(5) | 4 | 1 | d | ? | ? | ? |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| M2ca | Ca | 0.0105(4) | 0.0245(7) | 0.02(6) | 0.0047(4) | 0.0017(3) | -0.0071(5) |
| M2na | Na | 0.0105(4) | 0.0245(7) | 0.02(6) | 0.0047(4) | 0.0017(3) | -0.0071(5) |
| M1ca | Ca | 0.0131(9) | 0.0604(18) | 0.0264(11) | -0.0095(6) | 0.01(6) | -0.0211(10) |
| M1na | Na | 0.0131(9) | 0.0604(18) | 0.0264(11) | -0.0095(6) | 0.01(6) | -0.0211(10) |
| T1osi | Si | 0.0115(2) | 0.0213(3) | 0.009(2) | -0.00424(18) | 0.00314(18) | 0.0021(19) |
| T1msi | Si | 0.012(2) | 0.0201(2) | 0.0082(2) | 0.00676(18) | 0.00312(18) | -0.00028(18) |
| T2osi | Si | 0.0103(2) | 0.0133(2) | 0.0109(2) | 0.00165(16) | 0.00317(17) | -0.00095(17) |
| T2msi | Si | 0.0103(2) | 0.0152(2) | 0.0103(2) | -0.00062(17) | 0.00336(17) | 0.00194(17) |
| T1oal | Al | 0.0115(2) | 0.0213(3) | 0.009(2) | -0.00424(18) | 0.00314(18) | 0.0021(19) |
| T1mal | Al | 0.012(2) | 0.0201(2) | 0.0082(2) | 0.00676(18) | 0.00312(18) | -0.00028(18) |
| T2oal | Al | 0.0103(2) | 0.0133(2) | 0.0109(2) | 0.00165(16) | 0.00317(17) | -0.00095(17) |
| T2mal | Al | 0.0103(2) | 0.0152(2) | 0.0103(2) | -0.00062(17) | 0.00336(17) | 0.00194(17) |
| Oa1 | O | 0.0281(6) | 0.0406(7) | 0.0105(7) | 0.0008(5) | 0.0105(5) | 0.0052(5) |
| Oa2 | O | 0.0144(5) | 0.0179(6) | 0.0144(6) | -0.0012(5) | 0.0046(5) | 0.002(5) |
| Obo | O | 0.0203(6) | 0.0204(7) | 0.025(6) | -0.0039(5) | 0.0117(5) | -0.0014(5) |
| Obm | O | 0.0228(7) | 0.0267(8) | 0.0414(6) | 0.003(6) | 0.0187(6) | -0.003(6) |
| Oco | O | 0.0208(7) | 0.0297(7) | 0.0209(9) | -0.0073(6) | 0.0072(7) | 0.0035(6) |
| Ocm | O | 0.0221(6) | 0.0338(6) | 0.0184(7) | 0.0136(5) | -0.0001(6) | -0.0074(5) |
| Odo | O | 0.0196(7) | 0.0268(8) | 0.0119(7) | -0.0019(6) | 0.0014(6) | 0.0008(6) |
| Odm | O | 0.0201(6) | 0.0287(7) | 0.0151(7) | 0.0022(5) | -0.0006(6) | -0.0034(6) |
section_1_I-1_t0.00
Chemical data
Crystallographic data and experimental details
a: 8.1668(1) Å [ Help ]
b: 12.8509(15) Å [ Help ]
c: 14.2086(19) Å [ Help ]
α: 93.5804(14) ° [ Help ]
β: 116.23(17) ° [ Help ]
γ: 89.8396(13) ° [ Help ]
Space group name (H-M): I -1 [ Help ]
Space group nb.: 2 [ Help ]
Symmetry operations of the space group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x, y, z |
| 2 | -x, -y, -z |
| 3 | x+1/2, y+1/2, z+1/2 |
| 4 | -x+1/2, -y+1/2, -z+1/2 |
Refinement details
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Occupancy | x | y | z | ADP type | Uiso/equiv | Atom symbol |
|---|---|---|---|---|---|---|---|
| Mo2ca | 0.616 | 0.268106 | 0.029236 | 0.548461 | Uiso | 0.009955 | Ca |
| Mz2ca | 0.3564 | 0.275245 | 0.034407 | 0.046444 | Uiso | 0.011366 | Ca |
| Mo1ca | 0.0555 | 0.264197 | 0.987656 | 0.577273 | Uiso | 0.033043 | Ca |
| Mz1ca | 0.1996 | 0.267317 | 0.987777 | 0.082631 | Uiso | 0.039651 | Ca |
| Mo1na | 0.3285 | 0.264197 | 0.987656 | 0.577273 | Uiso | 0.033043 | Na |
| Mz1na | 0.444 | 0.267317 | 0.987777 | 0.082631 | Uiso | 0.039651 | Na |
| T1oosi | 0.9063 | 0.491264 | 0.339029 | 0.39554 | Uiso | 0.011142 | Si |
| T1ozsi | 0.0451 | 0.996473 | 0.83419 | 0.389077 | Uiso | 0.011549 | Si |
| T1omsi | 0.4618 | 0.501454 | 0.318277 | 0.618127 | Uiso | 0.011207 | Si |
| T1mzsi | 0.9944 | 0.00767 | 0.82083 | 0.612779 | Uiso | 0.011391 | Si |
| T2oosi | 0.9637 | 0.681095 | 0.105021 | 0.660827 | Uiso | 0.010764 | Si |
| T2ozsi | 0.4311 | 0.686943 | 0.109343 | 0.15794 | Uiso | 0.010334 | Si |
| T2mosi | 0.9543 | 0.678766 | 0.879256 | 0.180636 | Uiso | 0.010037 | Si |
| T2mzsi | 0.3102 | 0.686335 | 0.873911 | 0.676769 | Uiso | 0.010435 | Si |
| T1ooal | 0.0937 | 0.491264 | 0.339029 | 0.39554 | Uiso | 0.011142 | Al |
| T1ozal | 0.9549 | 0.996473 | 0.83419 | 0.389077 | Uiso | 0.011549 | Al |
| T1moal | 0.5382 | 0.501454 | 0.318277 | 0.618127 | Uiso | 0.011207 | Al |
| T1mzal | 0.0056 | 0.00767 | 0.82083 | 0.612779 | Uiso | 0.011391 | Al |
| T2ooal | 0.0363 | 0.681095 | 0.105021 | 0.660827 | Uiso | 0.010764 | Al |
| T2ozal | 0.5689 | 0.686943 | 0.109343 | 0.15794 | Uiso | 0.010334 | Al |
| T2moal | 0.0457 | 0.678766 | 0.879256 | 0.180636 | Uiso | 0.010037 | Al |
| T2mzal | 0.6898 | 0.686335 | 0.873911 | 0.676769 | Uiso | 0.010435 | Al |
| Odmo | 1 | 0.196314 | 0.871436 | 0.215464 | Uiso | 0.021623 | O |
| Odmz | 1 | 0.18445 | 0.868035 | 0.713597 | Uiso | 0.023702 | O |
| Oa2o | 1 | 0.57461 | 0.994019 | 0.638929 | Uiso | 0.01367 | O |
| Oa2z | 1 | 0.581797 | 0.989457 | 0.137917 | Uiso | 0.013839 | O |
| Odoo | 1 | 0.792682 | 0.893027 | 0.307997 | Uiso | 0.016965 | O |
| Odoz | 1 | 0.814435 | 0.88509 | 0.810449 | Uiso | 0.019712 | O |
| Oa1o | 1 | 0.488633 | 0.375541 | 0.509668 | Uiso | 0.018464 | O |
| Oa1z | 1 | 0.00851 | 0.875057 | 0.512017 | Uiso | 0.021648 | O |
| Obmo | 1 | 0.314479 | 0.353393 | 0.630201 | Uiso | 0.024089 | O |
| Obmz | 1 | 0.819826 | 0.856369 | 0.612971 | Uiso | 0.026091 | O |
| Oboo | 1 | 0.805607 | 0.103381 | 0.598619 | Uiso | 0.01797 | O |
| Oboz | 1 | 0.321846 | 0.603558 | 0.592095 | Uiso | 0.017965 | O |
| Ocmo | 1 | 0.513435 | 0.18586 | 0.6085 | Uiso | 0.019398 | O |
| Ocmz | 1 | 0.016157 | 0.695521 | 0.602604 | Uiso | 0.020583 | O |
| Ocoo | 1 | 0.488225 | 0.216836 | 0.364591 | Uiso | 0.019438 | O |
| Ocoz | 1 | 0.986153 | 0.703108 | 0.35521 | Uiso | 0.016844 | O |
ADP components: (Show/hide table) [ Help ]
| Atom site label | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|
| Mo2ca | 0.00607 | 0.01445 | 0.00766 | 0.00556 | 0.00164 | -0.00004 |
| Mz2ca | 0.00666 | 0.01295 | 0.01012 | 0.00547 | 0.00009 | -0.00166 |
| Mo1ca | 0.00921 | 0.06427 | 0.02312 | -0.00861 | 0.00786 | -0.02108 |
| Mz1ca | 0.01154 | 0.07309 | 0.02992 | -0.01167 | 0.00949 | -0.031 |
| Mo1na | 0.00921 | 0.06427 | 0.02312 | -0.00861 | 0.00786 | -0.02108 |
| Mz1na | 0.01154 | 0.07309 | 0.02992 | -0.01167 | 0.00949 | -0.031 |
| T1oosi | 0.01038 | 0.01562 | 0.00728 | -0.00299 | 0.00386 | -0.00002 |
| T1ozsi | 0.00981 | 0.01439 | 0.00999 | -0.00072 | 0.00388 | 0.00147 |
| T1omsi | 0.01091 | 0.01493 | 0.00746 | 0.00378 | 0.00394 | -0.00039 |
| T1mzsi | 0.01071 | 0.01549 | 0.00724 | 0.00534 | 0.00335 | 0.00067 |
| T2oosi | 0.00877 | 0.00968 | 0.01218 | -0 | 0.00344 | -0.00172 |
| T2ozsi | 0.00975 | 0.01033 | 0.00994 | 0.00089 | 0.00346 | 0.00079 |
| T2mosi | 0.00952 | 0.01023 | 0.00945 | 0.00201 | 0.00329 | 0.0014 |
| T2mzsi | 0.00925 | 0.0119 | 0.00977 | 0.00062 | 0.00373 | 0.00176 |
| T1ooal | 0.01038 | 0.01562 | 0.00728 | -0.00299 | 0.00386 | -0.00002 |
| T1ozal | 0.00981 | 0.01439 | 0.00999 | -0.00072 | 0.00388 | 0.00147 |
| T1moal | 0.01091 | 0.01493 | 0.00746 | 0.00378 | 0.00394 | -0.00039 |
| T1mzal | 0.01071 | 0.01549 | 0.00724 | 0.00534 | 0.00335 | 0.00067 |
| T2ooal | 0.00877 | 0.00968 | 0.01218 | -0 | 0.00344 | -0.00172 |
| T2ozal | 0.00975 | 0.01033 | 0.00994 | 0.00089 | 0.00346 | 0.00079 |
| T2moal | 0.00952 | 0.01023 | 0.00945 | 0.00201 | 0.00329 | 0.0014 |
| T2mzal | 0.00925 | 0.0119 | 0.00977 | 0.00062 | 0.00373 | 0.00176 |
| Odmo | 0.01815 | 0.02104 | 0.01428 | 0.00038 | -0.00233 | -0.00543 |
| Odmz | 0.0191 | 0.02537 | 0.01524 | 0.00209 | -0.00241 | -0.00118 |
| Oa2o | 0.01196 | 0.01324 | 0.01429 | -0.00126 | 0.00456 | -0.00016 |
| Oa2z | 0.01349 | 0.01291 | 0.01345 | 0.00365 | 0.00403 | 0.00435 |
| Odoo | 0.0153 | 0.0182 | 0.01099 | 0.00225 | 0.00009 | 0.00041 |
| Odoz | 0.01848 | 0.02284 | 0.01076 | -0.00146 | -0.00004 | 0.00189 |
| Oa1o | 0.02559 | 0.02317 | 0.0088 | -0.00053 | 0.00951 | 0.00158 |
| Oa1z | 0.02903 | 0.0291 | 0.00909 | 0.0066 | 0.00998 | 0.00568 |
| Obmo | 0.02194 | 0.02133 | 0.03688 | 0.00334 | 0.02062 | -0.00139 |
| Obmz | 0.01808 | 0.02763 | 0.03719 | 0.00444 | 0.01719 | -0.00359 |
| Oboo | 0.01536 | 0.01633 | 0.0257 | -0.00204 | 0.01259 | -0.00137 |
| Oboz | 0.01646 | 0.01864 | 0.02113 | -0.00666 | 0.011 | -0.00338 |
| Ocmo | 0.01476 | 0.02337 | 0.01491 | 0.00842 | 0.00221 | -0.00088 |
| Ocmz | 0.0218 | 0.01741 | 0.01535 | 0.00649 | 0.00228 | -0.00321 |
| Ocoo | 0.01995 | 0.01987 | 0.01853 | -0.00425 | 0.00896 | -0.00214 |
| Ocoz | 0.01567 | 0.01499 | 0.01728 | -0.00469 | 0.00525 | -0.00157 |
section_2_I_1_t0.25
Chemical data
Crystallographic data and experimental details
a: 8.1668(1) Å [ Help ]
b: 12.8509(15) Å [ Help ]
c: 14.2086(19) Å [ Help ]
α: 93.5804(14) ° [ Help ]
β: 116.23(17) ° [ Help ]
γ: 89.8396(13) ° [ Help ]
Space group name (H-M): I 1 [ Help ]
Space group nb.: 1 [ Help ]
Symmetry operations of the space group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x, y, z |
| 2 | x+1/2, y+1/2, z+1/2 |
Refinement details
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Occupancy | x | y | z | ADP type | Uiso/equiv | Atom symbol |
|---|---|---|---|---|---|---|---|
| Moz0 | 0.3237 | 0.267036 | 0.030428 | 0.549726 | Uiso | 0.019159 | Ca |
| Moo0 | 0.1466 | 0.272087 | 0.018525 | 0.051383 | Uiso | 0.057116 | Ca |
| Miz0 | 0.1354 | 0.729618 | 0.983434 | 0.448346 | Uiso | 0.057544 | Ca |
| Mio0 | 0.4007 | 0.7336 | 0.969499 | 0.949936 | Uiso | 0.018481 | Ca |
| Moz1Ca | 0.1314 | 0.269401 | 0.022389 | 0.564903 | Uiso | 0.038063 | Ca |
| Moo1Ca | 0.2509 | 0.27291 | 0.964369 | 0.089854 | Uiso | 0.014076 | Ca |
| Miz1Ca | 0.2165 | 0.729092 | 0.034301 | 0.411981 | Uiso | 0.015938 | Ca |
| Mio1Ca | 0.1182 | 0.729947 | 0.978638 | 0.935157 | Uiso | 0.034903 | Ca |
| Moz1Na | 0.545 | 0.269401 | 0.022389 | 0.564903 | Uiso | 0.038063 | Na |
| Moo1Na | 0.6025 | 0.27291 | 0.964369 | 0.089854 | Uiso | 0.014076 | Na |
| Miz1Na | 0.6481 | 0.729092 | 0.034301 | 0.411981 | Uiso | 0.015938 | Na |
| Mio1Na | 0.4811 | 0.729947 | 0.978638 | 0.935157 | Uiso | 0.034903 | Na |
| T1ozoSi | 0.4039 | 0.499766 | 0.324923 | 0.392473 | Uiso | 0.009085 | Si |
| T1oooSi | 0.3233 | 0.98828 | 0.843768 | 0.394734 | Uiso | 0.00902 | Si |
| T1oizSi | 0.3353 | 0.512005 | 0.656135 | 0.605208 | Uiso | 0.00897 | Si |
| T1oioSi | 0.4217 | 0.00016 | 0.174985 | 0.607336 | Uiso | 0.009099 | Si |
| T1mozSi | 0.4029 | 0.496537 | 0.308642 | 0.618002 | Uiso | 0.008105 | Si |
| T1mooSi | 0.8982 | 0.008703 | 0.826127 | 0.615933 | Uiso | 0.009378 | Si |
| T1mizSi | 0.9378 | 0.489141 | 0.673103 | 0.384832 | Uiso | 0.009408 | Si |
| T1mioSi | 0.5714 | 0.003674 | 0.191272 | 0.383435 | Uiso | 0.008002 | Si |
| T2ozoSi | 0.7255 | 0.684445 | 0.104624 | 0.658677 | Uiso | 0.009618 | Si |
| T2oooSi | 0.5727 | 0.691112 | 0.115802 | 0.156695 | Uiso | 0.008889 | Si |
| T2oizSi | 0.7968 | 0.314297 | 0.885894 | 0.344303 | Uiso | 0.009355 | Si |
| T2oioSi | 0.8844 | 0.316328 | 0.896982 | 0.839287 | Uiso | 0.009482 | Si |
| T2mozSi | 0.782 | 0.678594 | 0.887397 | 0.179515 | Uiso | 0.009094 | Si |
| T2mooSi | 0.9034 | 0.684484 | 0.874607 | 0.679222 | Uiso | 0.00922 | Si |
| T2mizSi | 0.7294 | 0.310947 | 0.127391 | 0.821935 | Uiso | 0.009412 | Si |
| T2mioSi | 0.667 | 0.321811 | 0.112876 | 0.321401 | Uiso | 0.00914 | Si |
| T1ozoAl | 0.5961 | 0.499766 | 0.324923 | 0.392473 | Uiso | 0.009085 | Al |
| T1oooAl | 0.6767 | 0.98828 | 0.843768 | 0.394734 | Uiso | 0.00902 | Al |
| T1oizAl | 0.6647 | 0.512005 | 0.656135 | 0.605208 | Uiso | 0.00897 | Al |
| T1oioAl | 0.5783 | 0.00016 | 0.174985 | 0.607336 | Uiso | 0.009099 | Al |
| T1mozAl | 0.5971 | 0.496537 | 0.308642 | 0.618002 | Uiso | 0.008105 | Al |
| T1mooAl | 0.1018 | 0.008703 | 0.826127 | 0.615933 | Uiso | 0.009378 | Al |
| T1mizAl | 0.0622 | 0.489141 | 0.673103 | 0.384832 | Uiso | 0.009408 | Al |
| T1mioAl | 0.4286 | 0.003674 | 0.191272 | 0.383435 | Uiso | 0.008002 | Al |
| T2ozoAl | 0.2745 | 0.684445 | 0.104624 | 0.658677 | Uiso | 0.009618 | Al |
| T2oooAl | 0.4273 | 0.691112 | 0.115802 | 0.156695 | Uiso | 0.008889 | Al |
| T2oizAl | 0.2032 | 0.314297 | 0.885894 | 0.344303 | Uiso | 0.009355 | Al |
| T2oioAl | 0.1156 | 0.316328 | 0.896982 | 0.839287 | Uiso | 0.009482 | Al |
| T2mozAl | 0.218 | 0.678594 | 0.887397 | 0.179515 | Uiso | 0.009094 | Al |
| T2mooAl | 0.0966 | 0.684484 | 0.874607 | 0.679222 | Uiso | 0.00922 | Al |
| T2mizAl | 0.2706 | 0.310947 | 0.127391 | 0.821935 | Uiso | 0.009412 | Al |
| T2mioAl | 0.333 | 0.321811 | 0.112876 | 0.321401 | Uiso | 0.00914 | Al |
| Odmoz | 1 | 0.192508 | 0.860536 | 0.219644 | Uiso | 0.018807 | O |
| Odmoo | 1 | 0.192962 | 0.876322 | 0.714344 | Uiso | 0.021142 | O |
| Odmiz | 1 | 0.810255 | 0.124275 | 0.784974 | Uiso | 0.022778 | O |
| Odmio | 1 | 0.814913 | 0.142294 | 0.284186 | Uiso | 0.017737 | O |
| Oa2oz | 1 | 0.588844 | 0.985186 | 0.639358 | Uiso | 0.013538 | O |
| Oa2oo | 1 | 0.581352 | 0.000573 | 0.140098 | Uiso | 0.012991 | O |
| Oa2iz | 1 | 0.420029 | 0.998514 | 0.360833 | Uiso | 0.012931 | O |
| Oa2io | 1 | 0.412039 | 0.014268 | 0.859691 | Uiso | 0.01353 | O |
| Odooz | 1 | 0.797327 | 0.902382 | 0.307157 | Uiso | 0.01679 | O |
| Odooo | 1 | 0.804795 | 0.883109 | 0.806871 | Uiso | 0.015778 | O |
| Odoiz | 1 | 0.19039 | 0.117864 | 0.692556 | Uiso | 0.016928 | O |
| Odoio | 1 | 0.202653 | 0.097631 | 0.192389 | Uiso | 0.016105 | O |
| Oa1oz | 1 | 0.498021 | 0.357127 | 0.509827 | Uiso | 0.014054 | O |
| Oa1oo | 1 | 0.9929 | 0.883836 | 0.513483 | Uiso | 0.019546 | O |
| Oa1iz | 1 | 0.501051 | 0.615409 | 0.485872 | Uiso | 0.020647 | O |
| Oa1io | 1 | 0.001389 | 0.144227 | 0.489979 | Uiso | 0.013959 | O |
| Obmoz | 1 | 0.306556 | 0.353139 | 0.620566 | Uiso | 0.021309 | O |
| Obmoo | 1 | 0.82839 | 0.850522 | 0.631505 | Uiso | 0.026754 | O |
| Obmiz | 1 | 0.671564 | 0.648301 | 0.372665 | Uiso | 0.028501 | O |
| Obmio | 1 | 0.190913 | 0.147179 | 0.38153 | Uiso | 0.019699 | O |
| Obooz | 1 | 0.806612 | 0.114003 | 0.593064 | Uiso | 0.018261 | O |
| Obooo | 1 | 0.312639 | 0.601449 | 0.593464 | Uiso | 0.018087 | O |
| Oboiz | 1 | 0.187899 | 0.89851 | 0.406546 | Uiso | 0.01815 | O |
| Oboio | 1 | 0.693496 | 0.386044 | 0.406675 | Uiso | 0.018208 | O |
| Ocmoz | 1 | 0.505433 | 0.17662 | 0.614707 | Uiso | 0.014312 | O |
| Ocmoo | 1 | 0.028792 | 0.700455 | 0.604226 | Uiso | 0.017693 | O |
| Ocmiz | 1 | 0.468911 | 0.797819 | 0.396671 | Uiso | 0.01766 | O |
| Ocmio | 1 | 0.996689 | 0.32128 | 0.386804 | Uiso | 0.014923 | O |
| Ocooz | 1 | 0.495893 | 0.195862 | 0.358575 | Uiso | 0.016967 | O |
| Ocooo | 1 | 0.973541 | 0.714393 | 0.362001 | Uiso | 0.017399 | O |
| Ocoiz | 1 | 0.5266 | 0.785375 | 0.637931 | Uiso | 0.017486 | O |
| Ocoio | 1 | 0.003888 | 0.303833 | 0.641129 | Uiso | 0.016979 | O |
ADP components: (Show/hide table) [ Help ]
| Atom site label | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|
| Moz0 | 0.01625 | 0.02074 | 0.0167 | 0.00098 | 0.00418 | -0.00126 |
| Moo0 | 0.02741 | 0.08048 | 0.04809 | 0.00935 | 0.00716 | -0.02993 |
| Miz0 | 0.0289 | 0.08211 | 0.04747 | 0.00964 | 0.00822 | -0.028 |
| Mio0 | 0.01501 | 0.01994 | 0.01652 | 0.00079 | 0.00382 | -0.00226 |
| Moz1Ca | 0.01128 | 0.04993 | 0.03647 | 0.00939 | -0.00012 | -0.03051 |
| Moo1Ca | 0.00883 | 0.01579 | 0.01685 | -0.00353 | 0.00633 | -0.00955 |
| Miz1Ca | 0.00858 | 0.01904 | 0.0185 | -0.00388 | 0.00611 | -0.01193 |
| Mio1Ca | 0.01084 | 0.04512 | 0.03343 | 0.01046 | -0.0004 | -0.02609 |
| Moz1Na | 0.01128 | 0.04993 | 0.03647 | 0.00939 | -0.00012 | -0.03051 |
| Moo1Na | 0.00883 | 0.01579 | 0.01685 | -0.00353 | 0.00633 | -0.00955 |
| Miz1Na | 0.00858 | 0.01904 | 0.0185 | -0.00388 | 0.00611 | -0.01193 |
| Mio1Na | 0.01084 | 0.04512 | 0.03343 | 0.01046 | -0.0004 | -0.02609 |
| T1ozoSi | 0.00948 | 0.01082 | 0.00698 | -0.00023 | 0.00364 | 0.00077 |
| T1oooSi | 0.01029 | 0.00886 | 0.00768 | -0.00008 | 0.00379 | 0.00037 |
| T1oizSi | 0.01031 | 0.00879 | 0.00762 | -0.00008 | 0.00382 | 0.00035 |
| T1oioSi | 0.00946 | 0.01092 | 0.00691 | -0.00031 | 0.0036 | 0.00073 |
| T1mozSi | 0.00925 | 0.00802 | 0.00699 | 0.00213 | 0.00348 | 0.0011 |
| T1mooSi | 0.01022 | 0.01095 | 0.0074 | 0.00227 | 0.00426 | 0.00099 |
| T1mizSi | 0.00997 | 0.01091 | 0.0077 | 0.00255 | 0.00416 | 0.00132 |
| T1mioSi | 0.00936 | 0.0082 | 0.00629 | 0.00245 | 0.00326 | 0.00109 |
| T2ozoSi | 0.00983 | 0.00843 | 0.00949 | 0.00098 | 0.00315 | 0.00164 |
| T2oooSi | 0.0087 | 0.00878 | 0.00837 | 0.00018 | 0.00301 | 0.00079 |
| T2oizSi | 0.00871 | 0.00916 | 0.0096 | 0.00047 | 0.00356 | 0.00028 |
| T2oioSi | 0.00912 | 0.00773 | 0.01001 | 0.00035 | 0.00281 | 0.00048 |
| T2mozSi | 0.00854 | 0.00858 | 0.00943 | 0.00137 | 0.00325 | 0.00117 |
| T2mooSi | 0.00933 | 0.00813 | 0.00993 | 0.00189 | 0.00391 | 0.00153 |
| T2mizSi | 0.00926 | 0.00859 | 0.01031 | 0.00143 | 0.00412 | 0.00183 |
| T2mioSi | 0.00857 | 0.00881 | 0.00945 | 0.00111 | 0.0034 | 0.00107 |
| T1ozoAl | 0.00948 | 0.01082 | 0.00698 | -0.00023 | 0.00364 | 0.00077 |
| T1oooAl | 0.01029 | 0.00886 | 0.00768 | -0.00008 | 0.00379 | 0.00037 |
| T1oizAl | 0.01031 | 0.00879 | 0.00762 | -0.00008 | 0.00382 | 0.00035 |
| T1oioAl | 0.00946 | 0.01092 | 0.00691 | -0.00031 | 0.0036 | 0.00073 |
| T1mozAl | 0.00925 | 0.00802 | 0.00699 | 0.00213 | 0.00348 | 0.0011 |
| T1mooAl | 0.01022 | 0.01095 | 0.0074 | 0.00227 | 0.00426 | 0.00099 |
| T1mizAl | 0.00997 | 0.01091 | 0.0077 | 0.00255 | 0.00416 | 0.00132 |
| T1mioAl | 0.00936 | 0.0082 | 0.00629 | 0.00245 | 0.00326 | 0.00109 |
| T2ozoAl | 0.00983 | 0.00843 | 0.00949 | 0.00098 | 0.00315 | 0.00164 |
| T2oooAl | 0.0087 | 0.00878 | 0.00837 | 0.00018 | 0.00301 | 0.00079 |
| T2oizAl | 0.00871 | 0.00916 | 0.0096 | 0.00047 | 0.00356 | 0.00028 |
| T2oioAl | 0.00912 | 0.00773 | 0.01001 | 0.00035 | 0.00281 | 0.00048 |
| T2mozAl | 0.00854 | 0.00858 | 0.00943 | 0.00137 | 0.00325 | 0.00117 |
| T2mooAl | 0.00933 | 0.00813 | 0.00993 | 0.00189 | 0.00391 | 0.00153 |
| T2mizAl | 0.00926 | 0.00859 | 0.01031 | 0.00143 | 0.00412 | 0.00183 |
| T2mioAl | 0.00857 | 0.00881 | 0.00945 | 0.00111 | 0.0034 | 0.00107 |
| Odmoz | 0.01577 | 0.01799 | 0.01446 | -0.00033 | -0.00034 | -0.00219 |
| Odmoo | 0.02113 | 0.017 | 0.01377 | 0.00031 | -0.00219 | -0.00327 |
| Odmiz | 0.02144 | 0.0192 | 0.01531 | 0.0011 | -0.00274 | -0.00169 |
| Odmio | 0.01635 | 0.01837 | 0.01218 | -0.00003 | 0.00078 | -0.00052 |
| Oa2oz | 0.01505 | 0.01015 | 0.01324 | -0.00021 | 0.00419 | 0.00155 |
| Oa2oo | 0.01185 | 0.01128 | 0.01458 | 0.0009 | 0.00446 | 0.00282 |
| Oa2iz | 0.01145 | 0.01169 | 0.01377 | 0.0005 | 0.00369 | 0.00232 |
| Oa2io | 0.01494 | 0.00992 | 0.01405 | -0.00118 | 0.00489 | 0.00075 |
| Odooz | 0.01771 | 0.01485 | 0.01122 | 0.00285 | 0.00049 | 0.00046 |
| Odooo | 0.01563 | 0.01566 | 0.01118 | 0.00097 | 0.00132 | 0.00251 |
| Odoiz | 0.01694 | 0.01724 | 0.01083 | 0.00006 | 0.00068 | 0.00271 |
| Odoio | 0.01677 | 0.01451 | 0.0118 | 0.00286 | 0.00165 | 0.00039 |
| Oa1oz | 0.01867 | 0.01607 | 0.0099 | -0.00098 | 0.00856 | 0.00092 |
| Oa1oo | 0.0327 | 0.01719 | 0.01269 | 0.00104 | 0.01349 | 0.00211 |
| Oa1iz | 0.03358 | 0.01945 | 0.01267 | 0.00227 | 0.01336 | 0.00344 |
| Oa1io | 0.01902 | 0.01559 | 0.01007 | 0.00063 | 0.00898 | 0.00091 |
| Obmoz | 0.01656 | 0.02475 | 0.02377 | 0.00191 | 0.01045 | -0.00206 |
| Obmoo | 0.02233 | 0.02948 | 0.03889 | 0.0049 | 0.023 | 0.00272 |
| Obmiz | 0.0218 | 0.03247 | 0.04087 | 0.0046 | 0.02289 | 0.00054 |
| Obmio | 0.01556 | 0.02336 | 0.02098 | 0.00288 | 0.00901 | 0.0001 |
| Obooz | 0.01862 | 0.0165 | 0.02291 | -0.00155 | 0.01227 | 0.00023 |
| Obooo | 0.01939 | 0.01537 | 0.02411 | -0.00126 | 0.01394 | 0.00026 |
| Oboiz | 0.01938 | 0.01538 | 0.0244 | -0.00123 | 0.0141 | 0.00022 |
| Oboio | 0.01858 | 0.01641 | 0.02281 | -0.0014 | 0.01216 | 0.00034 |
| Ocmoz | 0.01247 | 0.01301 | 0.01591 | 0.0004 | 0.00506 | -0.00044 |
| Ocmoo | 0.01632 | 0.01829 | 0.01526 | 0.00541 | 0.00412 | 0.00103 |
| Ocmiz | 0.01706 | 0.01606 | 0.01599 | 0.00372 | 0.00402 | -0.00047 |
| Ocmio | 0.01467 | 0.01353 | 0.01501 | 0.002 | 0.0052 | 0.00069 |
| Ocooz | 0.01437 | 0.01946 | 0.01898 | -0.00088 | 0.00902 | 0.002 |
| Ocooo | 0.01757 | 0.01461 | 0.01936 | 0.00082 | 0.00759 | 0.00108 |
| Ocoiz | 0.01776 | 0.01473 | 0.01941 | 0.00097 | 0.00772 | 0.00119 |
| Ocoio | 0.01434 | 0.01953 | 0.01898 | -0.001 | 0.00903 | 0.00188 |
section_3_I-1_t0.50
Chemical data
Crystallographic data and experimental details
a: 8.1668(1) Å [ Help ]
b: 12.8509(15) Å [ Help ]
c: 14.2086(19) Å [ Help ]
α: 93.5804(14) ° [ Help ]
β: 116.23(17) ° [ Help ]
γ: 89.8396(13) ° [ Help ]
Space group name (H-M): I -1 [ Help ]
Space group nb.: 2 [ Help ]
Symmetry operations of the space group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x, y, z |
| 2 | -x, -y, -z |
| 3 | x+1/2, y+1/2, z+1/2 |
| 4 | -x+1/2, -y+1/2, -z+1/2 |
Refinement details
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Occupancy | x | y | z | ADP type | Uiso/equiv | Atom symbol |
|---|---|---|---|---|---|---|---|
| Mo2ca-1 | 0.3666 | 0.27647 | 0.033452 | 0.546723 | Uiso | 0.016647 | Ca |
| Mz2ca-2 | 0.538 | 0.26826 | 0.026262 | 0.048672 | Uiso | 0.016344 | Ca |
| Mo1ca-1 | 0.2272 | 0.268974 | 0.977948 | 0.587175 | Uiso | 0.033921 | Ca |
| Mz1ca-2 | 0.0616 | 0.263205 | 0.980168 | 0.080048 | Uiso | 0.032291 | Ca |
| Mo1na-1 | 0.4061 | 0.268974 | 0.977948 | 0.587175 | Uiso | 0.033921 | Na |
| Mz1na-2 | 0.4004 | 0.263205 | 0.980168 | 0.080048 | Uiso | 0.032291 | Na |
| T1oosi-1 | 0.0466 | 0.496426 | 0.334557 | 0.389187 | Uiso | 0.011578 | Si |
| T1ozsi-2 | 0.9011 | 0.990856 | 0.8394 | 0.395517 | Uiso | 0.011097 | Si |
| T1mosi-1 | 0.9731 | 0.503904 | 0.317042 | 0.612777 | Uiso | 0.011051 | Si |
| T1mzsi-2 | 0.2953 | 0.000053 | 0.815166 | 0.6188 | Uiso | 0.010921 | Si |
| T2oosi-1 | 0.3432 | 0.690905 | 0.113605 | 0.658131 | Uiso | 0.009827 | Si |
| T2ozsi-2 | 0.9492 | 0.680425 | 0.10919 | 0.157986 | Uiso | 0.010899 | Si |
| T2mosi-1 | 0.152 | 0.680331 | 0.878704 | 0.176199 | Uiso | 0.010497 | Si |
| T2mzsi-2 | 0.9536 | 0.678117 | 0.8813 | 0.680973 | Uiso | 0.010099 | Si |
| T1ooal-1 | 0.9534 | 0.496426 | 0.334557 | 0.389187 | Uiso | 0.011578 | Al |
| T1ozal-2 | 0.0989 | 0.990856 | 0.8394 | 0.395517 | Uiso | 0.011097 | Al |
| T1moal-1 | 0.0269 | 0.503904 | 0.317042 | 0.612777 | Uiso | 0.011051 | Al |
| T1mzal-2 | 0.7047 | 0.000053 | 0.815166 | 0.6188 | Uiso | 0.010921 | Al |
| T2ooal-1 | 0.6568 | 0.690905 | 0.113605 | 0.658131 | Uiso | 0.009827 | Al |
| T2ozal-2 | 0.0508 | 0.680425 | 0.10919 | 0.157986 | Uiso | 0.010899 | Al |
| T2moal-1 | 0.848 | 0.680331 | 0.878704 | 0.176199 | Uiso | 0.010497 | Al |
| T2mzal-2 | 0.0464 | 0.678117 | 0.8813 | 0.680973 | Uiso | 0.010099 | Al |
| Odmo-1 | 1 | 0.181374 | 0.860515 | 0.212492 | Uiso | 0.020959 | O |
| Odmz-2 | 1 | 0.197434 | 0.866148 | 0.718861 | Uiso | 0.021565 | O |
| Oa2o-1 | 1 | 0.580868 | 0.991646 | 0.638828 | Uiso | 0.013795 | O |
| Oa2z-2 | 1 | 0.573186 | 0.996576 | 0.137962 | Uiso | 0.01355 | O |
| Odoo-1 | 1 | 0.806938 | 0.892794 | 0.311345 | Uiso | 0.018494 | O |
| Odoz-2 | 1 | 0.793577 | 0.895555 | 0.808087 | Uiso | 0.017897 | O |
| Oa1o-1 | 1 | 0.506238 | 0.368629 | 0.511037 | Uiso | 0.019875 | O |
| Oa1z-2 | 1 | 0.991828 | 0.871219 | 0.509155 | Uiso | 0.017888 | O |
| Obmo-1 | 1 | 0.317079 | 0.355983 | 0.612096 | Uiso | 0.023053 | O |
| Obmz-2 | 1 | 0.809261 | 0.854501 | 0.627247 | Uiso | 0.024375 | O |
| Oboo-1 | 1 | 0.822176 | 0.103271 | 0.592236 | Uiso | 0.017897 | O |
| Oboz-2 | 1 | 0.305505 | 0.603179 | 0.598488 | Uiso | 0.018032 | O |
| Ocmo-1 | 1 | 0.508994 | 0.191131 | 0.604266 | Uiso | 0.020316 | O |
| Ocmz-2 | 1 | 0.010692 | 0.681101 | 0.610781 | Uiso | 0.018482 | O |
| Ocoo-1 | 1 | 0.485893 | 0.203506 | 0.355389 | Uiso | 0.01681 | O |
| Ocoz-2 | 1 | 0.987604 | 0.717162 | 0.364542 | Uiso | 0.019487 | O |
ADP components: (Show/hide table) [ Help ]
| Atom site label | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|
| Mo2ca-1 | 0.00719 | 0.02095 | 0.01508 | 0.00652 | -0.00006 | -0.00726 |
| Mz2ca-2 | 0.00935 | 0.02492 | 0.01216 | 0.00712 | 0.00294 | -0.00271 |
| Mo1ca-1 | 0.01111 | 0.06454 | 0.025 | -0.01305 | 0.01046 | -0.02497 |
| Mz1ca-2 | 0.00897 | 0.06368 | 0.02286 | -0.01139 | 0.00888 | -0.02179 |
| Mo1na-1 | 0.01111 | 0.06454 | 0.025 | -0.01305 | 0.01046 | -0.02497 |
| Mz1na-2 | 0.00897 | 0.06368 | 0.02286 | -0.01139 | 0.00888 | -0.02179 |
| T1oosi-1 | 0.00981 | 0.01444 | 0.01 | -0.00076 | 0.00386 | 0.00145 |
| T1ozsi-2 | 0.01041 | 0.01548 | 0.00729 | -0.00293 | 0.0039 | -0.00002 |
| T1mosi-1 | 0.01073 | 0.01504 | 0.00655 | 0.00533 | 0.00313 | 0.00048 |
| T1mzsi-2 | 0.01048 | 0.01418 | 0.00769 | 0.00373 | 0.00379 | -0.00023 |
| T2oosi-1 | 0.00905 | 0.01009 | 0.00924 | 0.00029 | 0.0031 | 0.00026 |
| T2ozsi-2 | 0.00884 | 0.01054 | 0.01224 | 0.00033 | 0.00399 | -0.0016 |
| T2mosi-1 | 0.00907 | 0.01265 | 0.00923 | 0.00029 | 0.00349 | 0.00129 |
| T2mzsi-2 | 0.00941 | 0.01048 | 0.00935 | 0.00198 | 0.00311 | 0.00141 |
| T1ooal-1 | 0.00981 | 0.01444 | 0.01 | -0.00076 | 0.00386 | 0.00145 |
| T1ozal-2 | 0.01041 | 0.01548 | 0.00729 | -0.00293 | 0.0039 | -0.00002 |
| T1moal-1 | 0.01073 | 0.01504 | 0.00655 | 0.00533 | 0.00313 | 0.00048 |
| T1mzal-2 | 0.01048 | 0.01418 | 0.00769 | 0.00373 | 0.00379 | -0.00023 |
| T2ooal-1 | 0.00905 | 0.01009 | 0.00924 | 0.00029 | 0.0031 | 0.00026 |
| T2ozal-2 | 0.00884 | 0.01054 | 0.01224 | 0.00033 | 0.00399 | -0.0016 |
| T2moal-1 | 0.00907 | 0.01265 | 0.00923 | 0.00029 | 0.00349 | 0.00129 |
| T2mzal-2 | 0.00941 | 0.01048 | 0.00935 | 0.00198 | 0.00311 | 0.00141 |
| Odmo-1 | 0.01731 | 0.02443 | 0.01292 | 0.00149 | -0.00051 | -0.00072 |
| Odmz-2 | 0.01604 | 0.02199 | 0.01573 | 0.00037 | -0.0021 | -0.00498 |
| Oa2o-1 | 0.01313 | 0.01285 | 0.01435 | 0.00357 | 0.0047 | 0.00442 |
| Oa2z-2 | 0.01131 | 0.01373 | 0.01357 | -0.00075 | 0.00374 | 0.00021 |
| Odoo-1 | 0.01655 | 0.02199 | 0.01192 | -0.00022 | 0.00181 | 0.00058 |
| Odoz-2 | 0.01655 | 0.0189 | 0.01061 | 0.00217 | -0.00081 | 0.00024 |
| Oa1o-1 | 0.026 | 0.02725 | 0.00867 | 0.00643 | 0.00935 | 0.00468 |
| Oa1z-2 | 0.0231 | 0.02406 | 0.00818 | -0.00108 | 0.00834 | 0.00184 |
| Obmo-1 | 0.01674 | 0.0241 | 0.03139 | 0.0046 | 0.01395 | -0.00194 |
| Obmz-2 | 0.02099 | 0.02217 | 0.03584 | 0.00223 | 0.01869 | -0.00407 |
| Oboo-1 | 0.01646 | 0.01856 | 0.02095 | -0.00659 | 0.0109 | -0.0033 |
| Oboz-2 | 0.01539 | 0.01637 | 0.02593 | -0.0021 | 0.01276 | -0.00145 |
| Ocmo-1 | 0.02189 | 0.01808 | 0.01451 | 0.00749 | 0.00261 | -0.00194 |
| Ocmz-2 | 0.01343 | 0.02122 | 0.0157 | 0.00613 | 0.00229 | -0.00219 |
| Ocoo-1 | 0.01562 | 0.01488 | 0.01725 | -0.00479 | 0.00517 | -0.00171 |
| Ocoz-2 | 0.02012 | 0.0198 | 0.01857 | -0.00408 | 0.00899 | -0.00204 |