B-IncStrDB

Disorder in the composite crystal structure of the manganese 'disilicide' MnSi_1.73 from powder X-ray diffraction data

Authors:

Akselrud, L.; Cardoso Gil, R.; Wagner-Reetz, M.; Grin, Yu.

Journal:

Acta Crystallographica, Section B 71 707-712 (2015)

DOI:

https://doi.org/10.1107/S2052520615019757

B-IncStrDB ID: 11402EFCaNO Entry date: 2015-12-03 Last revision: 2021-12-30

Download CIF

Open in JSmol

I

Chemical data

Structural Formula Sum: Mn2 Si3.5 [ Help ]

Crystallographic data and experimental details

Superspace group name: I 41/a m d(00p)00ss [ 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,+x3,1/2+x4
3	3/4+x2,3/4-x1,1/4+x3,+x4
4	1/2+x1,-x2,1/2+x3,1/2+x4
5	1/4-x2,3/4-x1,1/4+x3,1/2+x4
6	1/2-x1,-x2,1/2+x3,+x4
7	1/4+x2,1/4+x1,3/4+x3,1/2+x4
8	3/4-x2,1/4+x1,3/4+x3,+x4
9	-x1,-x2,-x3,-x4
10	+x1,-x2,-x3,-1/2-x4
11	-3/4-x2,-3/4+x1,-1/4-x3,-x4
12	-1/2-x1,+x2,-1/2-x3,-1/2-x4
13	-1/4+x2,-3/4+x1,-1/4-x3,-1/2-x4
14	-1/2+x1,+x2,-1/2-x3,-x4
15	-1/4-x2,-1/4-x1,-3/4-x3,-1/2-x4
16	-3/4+x2,-1/4-x1,-3/4-x3,-x4
17	1/2+x1,1/2+x2,1/2+x3,+x4
18	1/2-x1,1/2+x2,1/2+x3,1/2+x4
19	1/4+x2,1/4-x1,3/4+x3,+x4
20	+x1,1/2-x2,+x3,1/2+x4
21	3/4-x2,1/4-x1,3/4+x3,1/2+x4
22	-x1,1/2-x2,+x3,+x4
23	3/4+x2,3/4+x1,1/4+x3,1/2+x4
24	1/4-x2,3/4+x1,1/4+x3,+x4
25	-1/2-x1,-1/2-x2,-1/2-x3,-x4
26	-1/2+x1,-1/2-x2,-1/2-x3,-1/2-x4
27	-1/4-x2,-1/4+x1,-3/4-x3,-x4
28	-x1,-1/2+x2,-x3,-1/2-x4
29	-3/4+x2,-1/4+x1,-3/4-x3,-1/2-x4
30	+x1,-1/2+x2,-x3,-x4
31	-3/4-x2,-3/4-x1,-1/4-x3,-1/2-x4
32	-1/4+x2,-3/4-x1,-1/4-x3,-x4

Crystal system: tetragonal [ Help ]

a: 5.5235(3) Å [ Help ]

b: 5.5235(3) Å [ Help ]

c: 4.3634(3) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 133.13(2) Å³ [ Help ]

Z: 2 [ Help ]

Modulation dimension: 1 [ Help ]

Number of subsystems: 2 [ Help ]

Subsystem code: 1 [ 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 ]

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

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

Wave vector id	q_x	q_y	q_z
1	0.0	0.0	1.7374
2	0.0	0.0	0.5756

μ: 89.62 mm^-1 [ Help ]

Cell measurement temperature: 295.0 K [ Help ]

Refinement details

S(all): 1.02 [ Help ]

Matrix type used for the least-squares: fullcycle [ Help ]

Weighting scheme: calc [ Help ]

Weighting scheme remarks: 1/sqrt[Y_i] [ Help ]

Nb. of reflections: 52 [ Help ]

Δ/σ(max): 0.032 [ Help ]

Structural Information

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

Atom site label	Atom symbol	x	y	z	ADP type	_atom_site_B_iso_or_equiv	Symmetry multiplicity	Occupancy	Subsystem
Mn	Mn	0	0.25	0.375	Biso	0.70(6)	4	0.850(4)	1
Si1	Si	0.181(2)	0.379(2)	0.825(3)	Biso	0.8(2)	32	0.106(3)	1
Mn1	Mn	0.181(2)	0.379(2)	0.825(3)	Biso	0.8(2)	32	0.019(3)	1
Si2	Si	0.25	0	0.75	Biso	0.9(6)	4	0.52(5)	2

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	0.00000	0.00000	1.73750
2	0.00000	0.00000	0.57554

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

Modulation code	Atom site label	Displacement axis	Wave vector code
Si1x1	Si1	x	1
Si1y1	Si1	y	1
Si1z1	Si1	z	1
Si1x2	Si2	x	2
Si1y2	Si2	y	2

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

Modulation code	Cosine coefficient	Sine coefficient
Si1x1	-0.031(3)	-0.009(4)
Si1y1	0.001(4)	0.000(4)
Si1z1	0.026(5)	-0.010(8)
Si1x2	-0.091(2)	0.0
Si1y2	0.0	-0.091(2)

Disorder in the composite crystal structure of the manganese 'disilicide' MnSi1.73 from powder X-ray diffraction data