B-IncStrDB

Crystallization of the chalcogenide compound Sb₈Te₃

Authors:

Kifune, Kouichi; Fujita, Tomoko; Kubota, Yoshiki; Yamada, Noboru; Matsunaga, Toshiyuki

Journal:

Acta Crystallographica, Section B 67 381-385 (2011)

DOI:

https://doi.org/10.1107/S0108768111033738

B-IncStrDB ID: RIjBCnrZMoU Entry date: 2022-01-19 Last revision: 2022-01-19

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(I)

Chemical data

Structural Formula Sum: Sb8 Te3 [ Help ]

Formula weight: 1356.8 Da [ Help ]

Crystallographic data and experimental details

Crystal system: trigonal [ Help ]

Superspace group name: R-3m(00γ) [ Help ]

Symmetry operations of the superspace group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x1,x2,x3,x4
2	-x2,x1-x2,x3,x4
3	-x2,-x1,x3,x4
4	-x1+x2,-x1,x3,x4
5	x1,x1-x2,x3,x4
6	-x1+x2,x2,x3,x4
7	-x1,-x2,-x3,-x4
8	x2,-x1+x2,-x3,-x4
9	x2,x1,-x3,-x4
10	x1-x2,x1,-x3,-x4
11	-x1,-x1+x2,-x3,-x4
12	x1-x2,-x2,-x3,-x4
13	2/3+x1,1/3+x2,1/3+x3,x4
14	2/3-x2,1/3+x1-x2,1/3+x3,x4
15	2/3-x2,1/3-x1,1/3+x3,x4
16	2/3-x1+x2,1/3-x1,1/3+x3,x4
17	2/3+x1,1/3+x1-x2,1/3+x3,x4
18	2/3-x1+x2,1/3+x2,1/3+x3,x4
19	2/3-x1,1/3-x2,1/3-x3,-x4
20	2/3+x2,1/3-x1+x2,1/3-x3,-x4
21	2/3+x2,1/3+x1,1/3-x3,-x4
22	2/3+x1-x2,1/3+x1,1/3-x3,-x4
23	2/3-x1,1/3-x1+x2,1/3-x3,-x4
24	2/3+x1-x2,1/3-x2,1/3-x3,-x4
25	1/3+x1,2/3+x2,2/3+x3,x4
26	1/3-x2,2/3+x1-x2,2/3+x3,x4
27	1/3-x2,2/3-x1,2/3+x3,x4
28	1/3-x1+x2,2/3-x1,2/3+x3,x4
29	1/3+x1,2/3+x1-x2,2/3+x3,x4
30	1/3-x1+x2,2/3+x2,2/3+x3,x4
31	1/3-x1,2/3-x2,2/3-x3,-x4
32	1/3+x2,2/3-x1+x2,2/3-x3,-x4
33	1/3+x2,2/3+x1,2/3-x3,-x4
34	1/3+x1-x2,2/3+x1,2/3-x3,-x4
35	1/3-x1,2/3-x1+x2,2/3-x3,-x4
36	1/3+x1-x2,2/3-x2,2/3-x3,-x4

a: 4.3134 Å [ Help ]

b: 4.3134 Å [ Help ]

c: 5.8658 Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 120 ° [ Help ]

Volume: 94.51228 Å³ [ Help ]

Z: 1 [ Help ]

Cell measurement temperature: 831 K [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: (Show/hide table) [ Help ]

Wave vector id	q_x	q_y	q_z
1	0.00000	0.00000	1.63774

μ: 18.433 mm^-1 [ Help ]

Absorption correction remarks: (Jana2000; Petricek, Dusek & Palatinus, 2000) [ Help ]

Refinement details

R(all): 0.0621 [ Help ]

R(obs): 0.0560 [ Help ]

wR(obs): 0.0257 [ Help ]

wR(all): 0.0260 [ Help ]

Nb. of parameters: 51 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 0 [ Help ]

Weighting scheme: sigma [ Help ]

Δ/σ(max): 0.4812 [ Help ]

Δ/σ(mean): 0.0224 [ Help ]

Extinction method: none [ Help ]

Structural Information

Average Structure: (Show/hide table) [ Help ]

Atom symbol	Atom site label	x	y	z	Uiso/equiv	ADP type	Coords from (d)iffraction or (c)alculated	Coords restraints or constraints	Occupancy	Symmetry multiplicity	Disordered cluster	Disordered group
Sb	Sb1	0	0	0	0.0551(4)	Uiso	d	.	0.724	3	.	.
Te	Te1	0	0	0	0.0294(5)	Uiso	d	.	0.276	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_z
1	0.00000	1.63774

Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Displacement axis	Wave vector code
Sb1x1	Sb1	x	1
Sb1y1	Sb1	y	1
Sb1z1	Sb1	z	1
Te1x1	Te1	x	1
Te1y1	Te1	y	1
Te1z1	Te1	z	1

Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
Sb1x1	0	0
Sb1y1	0	0
Sb1z1	0	-0.0427(3)
Te1x1	0	0
Te1y1	0	0
Te1z1	0	-0.0327(16)

Occupation crenel coefficients: (Show/hide table) [ Help ]

Atom site label	Center (x0)	Width
Sb1	0.5	0.727
Te1	0	0.273

Crystallization of the chalcogenide compound Sb8Te3