B-IncStrDB

Incommensurate modulations of Bi-III and Sb-II

Authors:

McMahon, M. I.; Degtyareva, O.; Nelmes, R.J.; van Smaalen, S.; Palatinus, L.

Journal:

Physical Review 75 184114 (2007)

DOI:

https://doi.org/10.1103/PhysRevB.75.184114

B-IncStrDB ID: BSK4rk43bon Entry date: 2022-01-02 Last revision: 2022-01-02

Bi-III

Chemical data

Structural Formula Sum: Bi [ Help ]

Crystallographic data and experimental details

a: 8.5562(4) Å [ Help ]

b: 8.5562(4) Å [ Help ]

c: 4.1817(3) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 306.14(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	0	1.309(1)

Number of subsystems: 2 [ Help ]

Subsystem code: 1 [ Help ]

Subsystem description: Host 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: Guest subsystem [ Help ]

W matrix:

1.0	0.0	0.0	0.0
0.0	1.0	0.0	0.0
0.0	0.0	0.0	1.0
0.0	0.0	1.0	0.0

Crystal system: tetragonal [ Help ]

Superspace group name: X4/mcm(00γ)000 [ 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	-x2,x1,x3,x4
4	x2,-x1,x3,x4
5	-x1,x2,-x3+1/2,-x4
6	x1,-x2,-x3+1/2,-x4
7	x2,x1,-x3+1/2,-x4
8	-x2,-x1,-x3+1/2,-x4
9	-x1,-x2,-x3,-x4
10	x1,x2,-x3,-x4
11	x2,-x1,-x3,-x4
12	-x2,x1,-x3,-x4
13	x1,-x2,x3+1/2,x4
14	-x1,x2,x3+1/2,x4
15	-x2,-x1,x3+1/2,x4
16	x2,x1,x3+1/2,x4
17	x1+1/2,x2+1/2,x3+1/2,x4+1/2
18	-x1+1/2,-x2+1/2,x3+1/2,x4+1/2
19	-x2+1/2,x1+1/2,x3+1/2,x4+1/2
20	x2+1/2,-x1+1/2,x3+1/2,x4+1/2
21	-x1+1/2,x2+1/2,-x3,-x4+1/2
22	x1+1/2,-x2+1/2,-x3,-x4+1/2
23	x2+1/2,x1+1/2,-x3,-x4+1/2
24	-x2+1/2,-x1+1/2,-x3,-x4+1/2
25	-x1+1/2,-x2+1/2,-x3+1/2,-x4+1/2
26	x1+1/2,x2+1/2,-x3+1/2,-x4+1/2
27	x2+1/2,-x1+1/2,-x3+1/2,-x4+1/2
28	-x2+1/2,x1+1/2,-x3+1/2,-x4+1/2
29	x1+1/2,-x2+1/2,x3,x4+1/2
30	-x1+1/2,x2+1/2,x3,x4+1/2
31	-x2+1/2,-x1+1/2,x3,x4+1/2
32	x2+1/2,x1+1/2,x3,x4+1/2

Refinement details

Intense reflections threshold: I>5σ(i) [ Help ]

Nb. of observed reflections: 380 [ Help ]

R(obs): 0.041 [ Help ]

Refinement remarks: Modulation functions are not parameterized as Fourier series. The electron density was optimized using Maximum Entropy Methods. The superspace symbol has been standardized with the program Jana2020. [ Help ]

Structural Information

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

Atom site label	Atom symbol	Subsystem	x	y	z	Symmetry multiplicity	Occupancy
Bi1	Bi	1	0.1532(2)	0.6532(2)	0.25	8	1
Bi2	Bi	2	0	0	0	2	1