Mixed-valence state of europium in the misfit layer compound (EuS)1.173NbS2
Authors:Cario, Laurent; Palvadeau, Pierre; Lafond, Alain; Deudon Catherine; Moelo, Yves; Corraze, Benoit; Meerschaut, Alain
Journal:Chemistry of Materials 15 943-950 (2003)
DOI:https://doi.org/10.1021/cm020903m
B-IncStrDB ID: lXRGz4Tfcaj Entry date: 2022-06-13 Last revision: 2022-06-13
(I)
Chemical data
Structural Formula Sum: Eu1.173 Nb1 S3.173 [ Help ]
Formula weight: 372.9 Da [ Help ]
Crystallographic data and experimental details
Crystal system: orthorhombic [ Help ]
Superspace group name: Xm2m(α00) [ 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,-x4 |
| 4 | -x1,x2,-x3,-x4 |
| 5 | 1/2+x1,1/2+x2,x3,1/2+x4 |
| 6 | 1/2+x1,1/2+x2,-x3,1/2+x4 |
| 7 | 1/2-x1,1/2+x2,x3,1/2-x4 |
| 8 | 1/2-x1,1/2+x2,-x3,1/2-x4 |
| 9 | x1,1/2+x2,1/2+x3,x4 |
| 10 | x1,1/2+x2,1/2-x3,x4 |
| 11 | -x1,1/2+x2,1/2+x3,-x4 |
| 12 | -x1,1/2+x2,1/2-x3,-x4 |
| 13 | 1/2+x1,x2,1/2+x3,1/2+x4 |
| 14 | 1/2+x1,x2,1/2-x3,1/2+x4 |
| 15 | 1/2-x1,x2,1/2+x3,1/2-x4 |
| 16 | 1/2-x1,x2,1/2-x3,1/2-x4 |
a: 3.3251(10) Å [ Help ]
b: 5.7432(10) Å [ Help ]
c: 22.939(5) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 438.07(18) Å3 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.5867(2) | 0.00000 | 0.00000 |
Number of subsystems: 2 [ Help ]
Subsystem code: 1 [ Help ]
Subsystem description: 1-st subsystem [ Help ]
W matrix:
| 1.0 | 0.0 | 0.0 | 0.0 |
| 0.0 | 1.0 | 0.0 | 0.0 |
| 0.0 | 0.0 | 1.0 | 0.0 |
| 0.0 | 0.0 | 0.0 | 1.0 |
Subsystem code: 2 [ Help ]
Subsystem description: 2-nd subsystem [ Help ]
W matrix:
| 0.0 | 0.0 | 0.0 | 1.0 |
| 0.0 | 1.0 | 0.0 | 0.0 |
| 0.0 | 0.0 | 1.0 | 0.0 |
| 1.0 | 0.0 | 0.0 | 0.0 |
Z: 4 [ Help ]
Cell determination reflection Nb.: 40 [ Help ]
θ(min) for cell determination: 5.322 ° [ Help ]
θ(max) for cell determination: 26.550 ° [ Help ]
Cell measurement temperature: 300 K [ Help ]
μ: 20.529 mm-1 [ Help ]
Absorption correction type: gaussian [ Help ]
Minimum transmission factor: 0.1998 [ Help ]
Maximum transmission factor: 0.6836 [ Help ]
Refinement details
Total nb. of reflections: 958 [ Help ]
Nb. of observed reflections: 813 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: F [ Help ]
R(obs): 0.0287 [ Help ]
wR(obs): 0.0456 [ Help ]
R(all): 0.0350 [ Help ]
wR(all): 0.0469 [ Help ]
S(all): 1.00 [ Help ]
S(obs): 1.06 [ Help ]
Nb. of reflections: 958 [ Help ]
Nb. of parameters: 31 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(F)+0.0016F2) [ Help ]
Δ/σ(max): 0.0003 [ Help ]
Δ/σ(mean): 0.0000 [ Help ]
Δρ(max): 2.97 e_Å-3 [ Help ]
Δρ(min): -2.43 e_Å-3 [ Help ]
Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]
Extinction coefficient: 0.16(2) [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | Subsystem | ADP type | x | y | z | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Nb | Nb | 1 | Uani | 0 | -0.0784(2) | 0 | 0.00688(15) | 4 | 1 | d | . | . | . |
| S | S | 1 | Uiso | 0 | 0.2550(3) | 0.06815(6) | 0.0083(3) | 8 | 1 | d | . | . | . |
| Eu | Eu | 2 | Uani | 0 | 0 | 0.323216(15) | 0.01319(14) | 8 | 1 | d | . | . | . |
| S2 | S | 2 | Uiso | 0 | 0.0029(10) | 0.19853(10) | 0.0161(5) | 8 | 1 | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| Nb | Nb | 0.0077(3) | 0.0053(3) | 0.0077(3) | 0 | 0 | 0 |
| Eu | Eu | 0.0166(3) | 0.0103(2) | 0.0127(2) | 0 | 0 | 0.0003(3) |
Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]
| Wave vector code | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.58670 | 0.00000 | 0.00000 |
| 2 | 1.17340 | 0.00000 | 0.00000 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Nbx1 | Nb | x | 1 |
| Nby1 | Nb | y | 1 |
| Nbz1 | Nb | z | 1 |
| Sx1 | S | x | 1 |
| Sy1 | S | y | 1 |
| Sz1 | S | z | 1 |
| Eux1 | Eu | x | 1 |
| Euy1 | Eu | y | 1 |
| Euz1 | Eu | z | 1 |
| Eux2 | Eu | x | 2 |
| Euy2 | Eu | y | 2 |
| Euz2 | Eu | z | 2 |
| S2x1 | S2 | x | 1 |
| S2y1 | S2 | y | 1 |
| S2z1 | S2 | z | 1 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Nbx1 | 0 | 0.0040(9) |
| Nby1 | 0.0048(3) | 0 |
| Nbz1 | 0 | 0 |
| Sx1 | 0 | -0.018(3) |
| Sy1 | 0.0030(4) | 0 |
| Sz1 | 0.0013(4) | 0 |
| Eux1 | 0 | 0.0034(6) |
| Euy1 | 0.01238(17) | 0 |
| Euz1 | -0.00085(8) | 0 |
| Eux2 | 0 | 0.0004(4) |
| Euy2 | 0.0001(5) | 0 |
| Euz2 | 0.00042(11) | 0 |
| S2x1 | 0 | -0.0194(15) |
| S2y1 | 0.0057(10) | 0 |
| S2z1 | 0.0000(4) | 0 |