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Incommensurately modulated twin structure of nyerereite Na1.64K0.36Ca(CO3)2

Authors:

Bolotina, N. D.; Gavryushkin, P. N.; Korsakov, A. V.; Rashchenko, S. V.; Seryotkin, Y. V.; Golovin, A. V.; Moine, B. N.; Zaitsev, A. N.; Litasov, K. D.

Journal:

Acta Crystallographica Section B 73 276-284 (2017)

DOI:

https://doi.org/10.1107/S2052520616020680

B-IncStrDB ID: 13132EqHfCe Entry date: 2017-04-03 Last revision: 2021-12-12

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Chemical data

Structural Formula Sum: C2 Ca1 K0.36 Na1.64 O6 [ Help ]

Formula weight: 211.9 Da [ Help ]

Crystallographic data and experimental details

Crystal system: orthorhombic [ Help ]

Superspace group name: Cmcm(α00)00s [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
1 x1,x2,x3,x4
2 -x1,-x2,x3+1/2,-x4+1/2
3 -x1,x2,-x3+1/2,-x4
4 x1,-x2,-x3,x4+1/2
5 -x1,-x2,-x3,-x4
6 x1,x2,-x3+1/2,x4+1/2
7 x1,-x2,x3+1/2,x4
8 -x1,x2,x3,-x4+1/2
9 x1+1/2,x2+1/2,x3,x4
10 -x1+1/2,-x2+1/2,x3+1/2,-x4+1/2
11 -x1+1/2,x2+1/2,-x3+1/2,-x4
12 x1+1/2,-x2+1/2,-x3,x4+1/2
13 -x1+1/2,-x2+1/2,-x3,-x4
14 x1+1/2,x2+1/2,-x3+1/2,x4+1/2
15 x1+1/2,-x2+1/2,x3+1/2,x4
16 -x1+1/2,x2+1/2,x3,-x4+1/2

a: 5.0620(4) Å [ Help ]

b: 8.7900(7) Å [ Help ]

c: 12.7440(13) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 567.04(9) Å3 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.383000 0.000000 0.000000

Z: 4 [ Help ]

Cell determination reflection Nb.: 1350 [ Help ]

θ(min) for cell determination: 3.18 ° [ Help ]

θ(max) for cell determination: 29 ° [ Help ]

Cell measurement temperature: 293 K [ Help ]

μ: 1.465 mm-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: CrysAlisPro, Agilent Technologies, Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET) (compiled Feb 9 2015,16:26:32) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. [ Help ]

Minimum transmission factor: 0.823 [ Help ]

Maximum transmission factor: 1 [ Help ]

Refinement details

Total nb. of reflections: 37213 [ Help ]

Nb. of observed reflections: 4400 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: F [ Help ]

R(obs): 0.0699 [ Help ]

wR(obs): 0.0749 [ Help ]

R(all): 0.3230 [ Help ]

wR(all): 0.1521 [ Help ]

S(all): 1.02 [ Help ]

S(obs): 1.39 [ Help ]

Nb. of reflections: 37213 [ Help ]

Nb. of parameters: 79 [ Help ]

Number of restraints: 5 [ Help ]

Number of constraints: 13 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]

Δ/σ(max): 0.0432 [ Help ]

Δ/σ(mean): 0.0107 [ Help ]

Δρ(max): 4.23 e_Å-3 [ Help ]

Δρ(min): -4.76 e_Å-3 [ Help ]

Extinction method: none [ Help ]

Structural Information

Average Structure: [ 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
Ca Ca 0 0.48023(6) 0.22334(5) Uani 0.03083(19) 8 0.5 d ? ? ?
Na Na 0 0.82098(10) 0.09973(6) Uani 0.0481(3) 8 0.82 d ? ? ?
K K 0 0.82098(10) 0.09973(6) Uani 0.0481(3) 8 0.18 d ? ? ?
C1 C 0 0.1467(4) 0.2274(2) Uiso 0.0260(5) 8 0.5 d ? ? ?
C2 C 0 0.5 0 Uiso 0.0260(5) 4 1 d ? ? ?
O1 O 0 0.00194(19) 0.25 Uani 0.0419(8) 4 1 d ? ? ?
O2 O 0.2196(2) 0.22057(15) 0.25 Uani 0.0431(6) 8 1 d ? ? ?
O3 O 0 0.5440(4) -0.10157(15) Uani 0.0927(14) 8 0.5 d ? ? ?
O41 O 0.1683(8) 0.5574(4) 0.0498(3) Uani 0.0587(18) 16 0.25 d ? ? ?
O42 O 0.1150(6) 0.3993(4) 0.0282(3) Uani 0.064(2) 16 0.25 d ? ? ?

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
Ca Ca 0.0190(3) 0.0201(3) 0.0533(4) 0 0 0.0048(3)
Na Na 0.0470(5) 0.0474(5) 0.0500(5) 0 0 -0.0001(4)
K K 0.0470(5) 0.0474(5) 0.0500(5) 0 0 -0.0001(4)
O1 O 0.0213(11) 0.0136(11) 0.091(2) 0 0 0
O2 O 0.0179(8) 0.0270(8) 0.0843(13) -0.0051(6) 0 0
O3 O 0.070(2) 0.124(3) 0.085(2) 0 0 0.039(2)
O41 O 0.072(3) 0.074(3) 0.030(3) 0.015(2) -0.017(2) -0.029(3)
O42 O 0.034(5) 0.044(4) 0.115(4) -0.011(3) 0.010(3) 0.004(3)

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): [ Help ]

Wave vector code q_1
1 1

Table: [ Help ]

_jana_atom_site_occ_Fourier_absolute_site_label _jana_atom_site_occ_Fourier_absolute
Na 0.82
K 0.18

Definition of the occupation Fourier series: [ Help ]

Modulation code Atom site label Wave vector code
Nao1 Na 1
Ko1 K 1

Occupation Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Nao1 0 0.256(3)
Ko1 0 -0.256(3)

Occupation crenel coefficients: [ Help ]

Atom site label Center (x0) Width
Ca 0.25 0.5
C1 0.25 0.5
O3 0.25 0.5
O41 0.4395(3) 0.25
O42 0.1690(2) 0.25

Definition of the displacive (translational) Fourier series: [ Help ]

Modulation code Atom site label Displacement axis Wave vector code
Nax1 Na x 1
Nay1 Na y 1
Naz1 Na z 1
Kx1 K x 1
Ky1 K y 1
Kz1 K z 1
C2x1 C2 x 1
C2y1 C2 y 1
C2z1 C2 z 1
O1x1 O1 x 1
O1y1 O1 y 1
O1z1 O1 z 1
O2x1 O2 x 1
O2y1 O2 y 1
O2z1 O2 z 1

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Nax1 -0.0515(2) 0
Nay1 0 -0.00246(11)
Naz1 0 -0.00276(8)
Kx1 -0.0515(2) 0
Ky1 0 -0.00246(11)
Kz1 0 -0.00276(8)
C2x1 0 0
C2y1 0 0.0016(4)
C2z1 0 -0.0098(2)
O1x1 0 0
O1y1 0 0
O1z1 0 -0.0207(2)
O2x1 0 0
O2y1 0 0
O2z1 0.01418(17) -0.02607(18)

Displacive (translational) Legendre coefficients: [ Help ]

Atom site label Displacement axis Polynomial order Polynomial coeff.
C1 x 1 0.0008(10)
C1 y 1 0
C1 z 1 0
C1 x 2 0
C1 y 2 0.0036(18)
C1 z 2 0.0158(6)
O3 x 1 -0.0262(10)
O3 y 1 0
O3 z 1 0
O3 x 2 0
O3 y 2 0.0094(12)
O3 z 2 -0.0031(3)
O41 x 1 -0.0251(17)
O41 y 1 0.0304(10)
O41 z 1 0.0160(6)
O41 x 2 0.018(2)
O41 y 2 -0.0018(15)
O41 z 2 0.0174(9)
O42 x 1 0.1111(12)
O42 y 1 0.0445(7)
O42 z 1 0.0029(6)
O42 x 2 0.0084(10)
O42 y 2 -0.0154(5)
O42 z 2 -0.0009(4)