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The incommensurate misfit layer structure of (SnS)1.17NbS2, 'SnNbS3'. I. A study by means of x-ray diffraction

Authors:

Meetsma, A.; Wiegers, G.A.; Haange, R.J.; de Boer, J.L.

Journal:

Acta Crystallographica, Section A 45 285-291 (1989)

DOI:

https://doi.org/10.1107/S0108767388012371

B-IncStrDB ID: 1352E2WmBE Entry date: 2021-12-18 Last revision: 2021-12-19

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comp1012899286

Chemical data

Structural Formula: (SnS)1.17 Nb S2 [ Help ]

Structural Formula Sum: S3.17 Nb Sn [ Help ]

Crystallographic data and experimental details

Superspace group name: Xm2m(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,-x4+1/2
3 -x1,x2,x3,-x4
4 x1,x2,-x3,x4+1/2
5 x1+1/2,x2+1/2,x3,x4+1/2
6 -x1+1/2,x2+1/2,-x3,-x4
7 -x1+1/2,x2+1/2,x3,-x4+1/2
8 x1+1/2,x2+1/2,-x3,x4

a: 3.321(1) Å [ Help ]

b: 5.752(1) Å [ Help ]

c: 11.763(1) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 224.7(1) Å3 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.5854 0 0

Number of subsystems: 2 [ Help ]

Subsystem code: 1 [ Help ]

Subsystem description: subsystem 1: NbS2 [ 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: subsystem 2: SnS [ 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

Cell measurement temperature: 298 K [ Help ]

μ: 10.23 mm-1 [ Help ]

Refinement details

Intense reflections threshold: I>2.5σ(I) [ Help ]

Refinement based on: F [ Help ]

Weighting scheme: unit [ Help ]

Refinement remarks: The structural model has been standardized according to the article: A superspace group description of the misfit layer structure of (SnS)1.17(NbS2) S van Smaalen 1989 J. Phys.: Condens. Matter 1 2791 https://doi.org/10.1088/0953-8984/1/17/002 [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Atom symbol Subsystem Occupancy Symmetry multiplicity x y z ADP type
Nb(1) Nb 1 1 2 0.00000 0.08300 0.5000 Uani
S(2) S 1 1 4 0.00000 0.75000 0.6328 Uani
Sn(1) Sn 2 1 4 0.00000 0.25000 0.1335 Uani
S(1) S 2 1 4 0.00000 0.75000 0.0954 Uani

ADP components: [ Help ]

Atom site label U11 U22 U33 U12 U13 U23
Nb(1) 0.0104(2) 0.0036(2) 0.0095(2) 0.00000 0.00000 0.00000
S(2) 0.0124(5) 0.0054(5) 0.0104(5) 0.00000 0.00000 0.00000
Sn(1) 0.040(1) 0.0362(9) 0.0245(7) 0.00000 0.000(2) 0.00000
S(1) 0.022(5) 0.040(4) 0.029(3) 0.00000 -0.006(4) 0.00000