B-IncStrDB

Structures of incommensurate and commensurate composite crystals Rb_xMnO₂ (x = 1.3711, 1.3636)

Authors:

Nuss, Jurgen; Pfeiffer, Steffen; van Smaalen, Sander; Jansen, Martin

Journal:

Acta Crystallographica, Section B 66 27-33 (2010)

DOI:

https://doi.org/10.1107/S0108768109053312

B-IncStrDB ID: WzMDZ43Nfhg Entry date: 2022-01-21 Last revision: 2024-01-02

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Rb11Mn8O16

Chemical data

Structural Formula Sum: Mn0.729 O1.458 Rb1 [ Help ]

Formula weight: 148.8 Da [ Help ]

Crystallographic data and experimental details

Crystal system: orthorhombic [ Help ]

Superspace group name: Fddd(00γ)ss0 [ 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+1/2,x3+1/2,x4
3	-x1+1/2,x2,-x3+1/2,-x4+1/2
4	x1,-x2+1/2,-x3+1/2,-x4+1/2
5	-x1+1/4,-x2+1/4,-x3+1/4,-x4
6	x1+3/4,x2+1/4,-x3+3/4,-x4
7	x1+1/4,-x2+1/4,x3+1/4,x4+1/2
8	-x1+1/4,x2+1/4,x3+1/4,x4+1/2
9	x1,x2+1/2,x3+1/2,x4
10	-x1,-x2,x3,x4
11	-x1+1/2,x2+1/2,-x3,-x4+1/2
12	x1,-x2,-x3,-x4+1/2
13	-x1+1/4,-x2+3/4,-x3+3/4,-x4
14	x1+3/4,x2+3/4,-x3+1/4,-x4
15	x1+1/4,-x2+3/4,x3+3/4,x4+1/2
16	-x1+1/4,x2+3/4,x3+3/4,x4+1/2
17	x1+1/2,x2,x3+1/2,x4
18	-x1+1/2,-x2+1/2,x3,x4
19	-x1,x2,-x3,-x4+1/2
20	x1+1/2,-x2+1/2,-x3,-x4+1/2
21	-x1+3/4,-x2+1/4,-x3+3/4,-x4
22	x1+1/4,x2+1/4,-x3+1/4,-x4
23	x1+3/4,-x2+1/4,x3+3/4,x4+1/2
24	-x1+3/4,x2+1/4,x3+3/4,x4+1/2
25	x1+1/2,x2+1/2,x3,x4
26	-x1+1/2,-x2,x3+1/2,x4
27	-x1,x2+1/2,-x3+1/2,-x4+1/2
28	x1+1/2,-x2,-x3+1/2,-x4+1/2
29	-x1+3/4,-x2+3/4,-x3+1/4,-x4
30	x1+1/4,x2+3/4,-x3+3/4,-x4
31	x1+3/4,-x2+3/4,x3+1/4,x4+1/2
32	-x1+3/4,x2+3/4,x3+1/4,x4+1/2

a: 12.2070(8) Å [ Help ]

b: 20.1548(14) Å [ Help ]

c: 3.9753(3) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 978.04(12) Å³ [ Help ]

Z: 16 [ Help ]

Cell determination reflection Nb.: 6202 [ Help ]

θ(min) for cell determination: 2.3 ° [ Help ]

θ(max) for cell determination: 35.0 ° [ Help ]

Cell measurement temperature: 296(2) K [ Help ]

Modulation dimension: 1 [ Help ]

Number of subsystems: 2 [ Help ]

Subsystem code: 1 [ Help ]

Subsystem description: 1-st 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: 2-nd 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

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

Wave vector id	q_x	q_y	q_z
1	0.00000	0.00000	1.45873(3)

μ: 23.39 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: Semi empirical absorption correction with SADABS, G.M. Sheldrick, SADABS, Version 2008/1, University of G\öttingen. Germany. [ Help ]

Minimum transmission factor: 0.055 [ Help ]

Maximum transmission factor: 0.156 [ Help ]

Refinement details

Total nb. of reflections: 11525 [ Help ]

Nb. of observed reflections: 4058 [ Help ]

Intense reflections threshold: I>2σ(I) [ Help ]

Refinement based on: F [ Help ]

R(all): 0.1608 [ Help ]

R(obs): 0.0412 [ Help ]

wR(obs): 0.0428 [ Help ]

wR(all): 0.0504 [ Help ]

S(all): 1.18 [ Help ]

Nb. of reflections: 11525 [ Help ]

Nb. of parameters: 139 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 0 [ Help ]

Weighting scheme: sigma [ Help ]

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

Δ/σ(max): 0.0168 [ Help ]

Δ/σ(mean): 0.0006 [ Help ]

Δρ(max): 1.67 e_Å^-3 [ Help ]

Δρ(min): -2.04 e_Å^-3 [ Help ]

Extinction method: none [ Help ]

Structural Information

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

Atom symbol	Atom site label	Subsystem	x	y	z	Uiso/equiv	ADP type	Coords from (d)iffraction or (c)alculated	Coords restraints or constraints	Occupancy	Disordered cluster	Disordered group
Rb	Rb1	1	0	0.333668(8)	0	0.03085(6)	Uani	d	.	1	.	.
Mn	Mn1	1	0	0	0.25	0.01526(5)	Uani	d	.	1	.	.
O	O1	2	0.07780(11)	0.03818(6)	0.75	0.0334(3)	Uani	d	.	0.5	.	.

ADP components: (Show/hide table) [ Help ]

Atom site label	U11	U22	U33	U12	U13	U23	Atom site symbol
Rb1	0.02382(9)	0.02341(9)	0.04532(13)	0	0.00298(9)	0	Rb
Mn1	0.01779(10)	0.01488(9)	0.01311(9)	0	0	0	Mn
O1	0.0438(7)	0.0363(6)	0.0200(4)	-0.0153(6)	-0.0006(5)	-0.0052(4)	O

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	1.45870
2	0.00000	2.91740
3	0.00000	4.37610
4	0.00000	5.83480
5	0.00000	7.29350
6	0.00000	8.75220

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

Modulation code	Atom site label	Displacement axis	Wave vector code
Rb1x1	Rb1	x	1
Rb1y1	Rb1	y	1
Rb1z1	Rb1	z	1
Rb1x2	Rb1	x	2
Rb1y2	Rb1	y	2
Rb1z2	Rb1	z	2
Rb1x3	Rb1	x	3
Rb1y3	Rb1	y	3
Rb1z3	Rb1	z	3
Rb1x4	Rb1	x	4
Rb1y4	Rb1	y	4
Rb1z4	Rb1	z	4
Rb1x5	Rb1	x	5
Rb1y5	Rb1	y	5
Rb1z5	Rb1	z	5
Rb1x6	Rb1	x	6
Rb1y6	Rb1	y	6
Rb1z6	Rb1	z	6
Mn1x1	Mn1	x	1
Mn1y1	Mn1	y	1
Mn1z1	Mn1	z	1
Mn1x2	Mn1	x	2
Mn1y2	Mn1	y	2
Mn1z2	Mn1	z	2
Mn1x3	Mn1	x	3
Mn1y3	Mn1	y	3
Mn1z3	Mn1	z	3
Mn1x4	Mn1	x	4
Mn1y4	Mn1	y	4
Mn1z4	Mn1	z	4
Mn1x5	Mn1	x	5
Mn1y5	Mn1	y	5
Mn1z5	Mn1	z	5
Mn1x6	Mn1	x	6
Mn1y6	Mn1	y	6
Mn1z6	Mn1	z	6
O1x1	O1	x	1
O1y1	O1	y	1
O1z1	O1	z	1
O1x2	O1	x	2
O1y2	O1	y	2
O1z2	O1	z	2
O1x3	O1	x	3
O1y3	O1	y	3
O1z3	O1	z	3
O1x4	O1	x	4
O1y4	O1	y	4
O1z4	O1	z	4

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

Modulation code	Cosine coefficient	Sine coefficient
Rb1x1	0.00695(2)	0
Rb1y1	0	-0.008670(19)
Rb1z1	-0.02282(8)	0
Rb1x2	0	-0.00026(2)
Rb1y2	0.000392(10)	0
Rb1z2	0	-0.03264(6)
Rb1x3	-0.00023(3)	0
Rb1y3	0	0.000772(15)
Rb1z3	0.00459(7)	0
Rb1x4	0	-0.00054(5)
Rb1y4	0.00005(3)	0
Rb1z4	0	-0.00154(13)
Rb1x5	0.00021(6)	0
Rb1y5	0	0.00013(5)
Rb1z5	0.00222(16)	0
Rb1x6	0	-0.0004(2)
Rb1y6	-0.00058(10)	0
Rb1z6	0	0.0139(4)
Mn1x1	0	0
Mn1y1	0	0
Mn1z1	0	-0.01481(9)
Mn1x2	0	0
Mn1y2	0	0
Mn1z2	0	0.00008(10)
Mn1x3	0	0
Mn1y3	0	0
Mn1z3	0	0.01086(11)
Mn1x4	0	0
Mn1y4	0	0
Mn1z4	0	0.00205(10)
Mn1x5	0	0
Mn1y5	0	0
Mn1z5	0	-0.00103(11)
Mn1x6	0	0
Mn1y6	0	0
Mn1z6	0	-0.00061(11)
O1x1	0	0
O1y1	0	0
O1z1	0	-0.0255(6)
O1x2	-0.0212(3)	-0.0489(2)
O1y2	-0.00157(16)	0.03850(14)
O1z2	0.0025(13)	-0.0093(9)
O1x3	-0.0421(4)	0.0064(3)
O1y3	0.0274(2)	0.00152(16)
O1z3	-0.0093(16)	0.0107(11)
O1x4	0	0.0130(4)
O1y4	0	-0.0074(2)
O1z4	0	0.0061(12)

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

Modulation code	Atom site label	Tensor element	Wave vector code
Rb1U111	Rb1	U11	1
Rb1U221	Rb1	U22	1
Rb1U331	Rb1	U33	1
Rb1U121	Rb1	U12	1
Rb1U131	Rb1	U13	1
Rb1U231	Rb1	U23	1
Rb1U112	Rb1	U11	2
Rb1U222	Rb1	U22	2
Rb1U332	Rb1	U33	2
Rb1U122	Rb1	U12	2
Rb1U132	Rb1	U13	2
Rb1U232	Rb1	U23	2
Rb1U113	Rb1	U11	3
Rb1U223	Rb1	U22	3
Rb1U333	Rb1	U33	3
Rb1U123	Rb1	U12	3
Rb1U133	Rb1	U13	3
Rb1U233	Rb1	U23	3
Rb1U114	Rb1	U11	4
Rb1U224	Rb1	U22	4
Rb1U334	Rb1	U33	4
Rb1U124	Rb1	U12	4
Rb1U134	Rb1	U13	4
Rb1U234	Rb1	U23	4
Rb1U115	Rb1	U11	5
Rb1U225	Rb1	U22	5
Rb1U335	Rb1	U33	5
Rb1U125	Rb1	U12	5
Rb1U135	Rb1	U13	5
Rb1U235	Rb1	U23	5
Rb1U116	Rb1	U11	6
Rb1U226	Rb1	U22	6
Rb1U336	Rb1	U33	6
Rb1U126	Rb1	U12	6
Rb1U136	Rb1	U13	6
Rb1U236	Rb1	U23	6
Mn1U111	Mn1	U11	1
Mn1U221	Mn1	U22	1
Mn1U331	Mn1	U33	1
Mn1U121	Mn1	U12	1
Mn1U131	Mn1	U13	1
Mn1U231	Mn1	U23	1
Mn1U112	Mn1	U11	2
Mn1U222	Mn1	U22	2
Mn1U332	Mn1	U33	2
Mn1U122	Mn1	U12	2
Mn1U132	Mn1	U13	2
Mn1U232	Mn1	U23	2
Mn1U113	Mn1	U11	3
Mn1U223	Mn1	U22	3
Mn1U333	Mn1	U33	3
Mn1U123	Mn1	U12	3
Mn1U133	Mn1	U13	3
Mn1U233	Mn1	U23	3
O1U111	O1	U11	1
O1U221	O1	U22	1
O1U331	O1	U33	1
O1U121	O1	U12	1
O1U131	O1	U13	1
O1U231	O1	U23	1
O1U112	O1	U11	2
O1U222	O1	U22	2
O1U332	O1	U33	2
O1U122	O1	U12	2
O1U132	O1	U13	2
O1U232	O1	U23	2
O1U113	O1	U11	3
O1U223	O1	U22	3
O1U333	O1	U33	3
O1U123	O1	U12	3
O1U133	O1	U13	3
O1U233	O1	U23	3

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

Modulation code	Cosine coefficient	Sine coefficient
Rb1U111	0	0.00253(10)
Rb1U221	0	-0.00002(8)
Rb1U331	0	0.02294(17)
Rb1U121	-0.00180(8)	0
Rb1U131	0	-0.00413(10)
Rb1U231	-0.01033(8)	0
Rb1U112	-0.00092(10)	0
Rb1U222	0.00356(9)	0
Rb1U332	-0.02501(16)	0
Rb1U122	0	0.00026(8)
Rb1U132	0.00320(11)	0
Rb1U232	0	-0.00271(10)
Rb1U113	0	0.00131(17)
Rb1U223	0	0.00081(16)
Rb1U333	0	-0.01566(17)
Rb1U123	0.00000(15)	0
Rb1U133	0	0.00305(12)
Rb1U233	0.00064(10)	0
Rb1U114	0.0037(2)	0
Rb1U224	-0.0015(2)	0
Rb1U334	0.0224(2)	0
Rb1U124	0	-0.0023(2)
Rb1U134	-0.00067(19)	0
Rb1U234	0	-0.00109(19)
Rb1U115	0	-0.0012(4)
Rb1U225	0	-0.0023(4)
Rb1U335	0	0.0126(3)
Rb1U125	0.0020(3)	0
Rb1U135	0	-0.0077(2)
Rb1U235	-0.0021(3)	0
Rb1U116	0.0080(6)	0
Rb1U226	-0.0047(6)	0
Rb1U336	-0.0142(5)	0
Rb1U126	0	-0.0011(4)
Rb1U136	0.0025(5)	0
Rb1U236	0	-0.0039(4)
Mn1U111	-0.00269(11)	0
Mn1U221	-0.00111(11)	0
Mn1U331	-0.00112(10)	0
Mn1U121	0	0.00190(9)
Mn1U131	0	0
Mn1U231	0	0
Mn1U112	-0.00310(12)	0
Mn1U222	0.00118(11)	0
Mn1U332	-0.00035(12)	0
Mn1U122	0	-0.00041(11)
Mn1U132	0	0
Mn1U232	0	0
Mn1U113	0.00033(16)	0
Mn1U223	0.00027(13)	0
Mn1U333	0.00059(13)	0
Mn1U123	0	-0.00054(12)
Mn1U133	0	0
Mn1U233	0	0
O1U111	0	0
O1U221	0	0
O1U331	0	0
O1U121	0	0
O1U131	0	0
O1U231	0	0
O1U112	0.020(2)	0.0470(11)
O1U222	-0.0158(16)	-0.0126(9)
O1U332	-0.0025(10)	-0.0026(6)
O1U122	0.0128(17)	-0.0154(8)
O1U132	-0.0036(14)	0.0068(6)
O1U232	-0.0057(12)	0.0012(6)
O1U113	0.0335(13)	-0.0003(19)
O1U223	-0.0092(10)	0.0144(18)
O1U333	0.0029(6)	0.0016(12)
O1U123	-0.0058(9)	-0.0125(17)
O1U133	-0.0012(8)	0.0037(14)
O1U233	0.0039(7)	0.0057(13)

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

Atom site label	Center (x0)	Width
O1	0.25	0.5

Rb15Mn11O22

Chemical data

Structural Formula Sum: Mn0.733 O1.467 Rb1 [ Help ]

Formula weight: 149.2 Da [ Help ]

Crystallographic data and experimental details

Crystal system: orthorhombic [ Help ]

Superspace group name: Fddd(00γ)ss0 [ 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+1/2,x3+1/2,x4
3	-x1+1/2,x2,-x3+1/2,-x4+1/2
4	x1,-x2+1/2,-x3+1/2,-x4+1/2
5	-x1+1/4,-x2+1/4,-x3+1/4,-x4
6	x1+3/4,x2+1/4,-x3+3/4,-x4
7	x1+1/4,-x2+1/4,x3+1/4,x4+1/2
8	-x1+1/4,x2+1/4,x3+1/4,x4+1/2
9	x1,x2+1/2,x3+1/2,x4
10	-x1,-x2,x3,x4
11	-x1+1/2,x2+1/2,-x3,-x4+1/2
12	x1,-x2,-x3,-x4+1/2
13	-x1+1/4,-x2+3/4,-x3+3/4,-x4
14	x1+3/4,x2+3/4,-x3+1/4,-x4
15	x1+1/4,-x2+3/4,x3+3/4,x4+1/2
16	-x1+1/4,x2+3/4,x3+3/4,x4+1/2
17	x1+1/2,x2,x3+1/2,x4
18	-x1+1/2,-x2+1/2,x3,x4
19	-x1,x2,-x3,-x4+1/2
20	x1+1/2,-x2+1/2,-x3,-x4+1/2
21	-x1+3/4,-x2+1/4,-x3+3/4,-x4
22	x1+1/4,x2+1/4,-x3+1/4,-x4
23	x1+3/4,-x2+1/4,x3+3/4,x4+1/2
24	-x1+3/4,x2+1/4,x3+3/4,x4+1/2
25	x1+1/2,x2+1/2,x3,x4
26	-x1+1/2,-x2,x3+1/2,x4
27	-x1,x2+1/2,-x3+1/2,-x4+1/2
28	x1+1/2,-x2,-x3+1/2,-x4+1/2
29	-x1+3/4,-x2+3/4,-x3+1/4,-x4
30	x1+1/4,x2+3/4,-x3+3/4,-x4
31	x1+3/4,-x2+3/4,x3+1/4,x4+1/2
32	-x1+3/4,x2+3/4,x3+1/4,x4+1/2

a: 12.1639(4) Å [ Help ]

b: 20.1013(7) Å [ Help ]

c: 3.9865(2) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 974.74(7) Å³ [ Help ]

Z: 16 [ Help ]

Cell determination reflection Nb.: 4478 [ Help ]

θ(min) for cell determination: 2.7 ° [ Help ]

θ(max) for cell determination: 33.8 ° [ Help ]

Cell measurement temperature: 296(2) K [ Help ]

Modulation dimension: 1 [ Help ]

Number of subsystems: 2 [ Help ]

Subsystem code: 1 [ Help ]

Subsystem description: 1-st 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: 2-nd 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

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

Wave vector id	q_x	q_y	q_z
1	0.00000	0.00000	1.46667

μ: 23.57 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: Semi empirical absorption correction with SADABS, G.M. Sheldrick, SADABS, Version 2008/1, University of G\öttingen. Germany. [ Help ]

Minimum transmission factor: 0.059 [ Help ]

Maximum transmission factor: 0.166 [ Help ]

Refinement details

Total nb. of reflections: 9909 [ Help ]

Nb. of observed reflections: 2130 [ Help ]

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

Refinement based on: F [ Help ]

R(all): 0.2787 [ Help ]

R(obs): 0.0412 [ Help ]

wR(obs): 0.0465 [ Help ]

wR(all): 0.0587 [ Help ]

S(all): 1.17 [ Help ]

Nb. of reflections: 9909 [ Help ]

Nb. of parameters: 143 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 0 [ Help ]

Weighting scheme: sigma [ Help ]

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

Δ/σ(max): 0.0084 [ Help ]

Δ/σ(mean): 0.0002 [ Help ]

Extinction method: none [ Help ]

Structural Information

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

Atom symbol	Atom site label	Subsystem	x	y	z	Uiso/equiv	ADP type	Coords from (d)iffraction or (c)alculated	Coords restraints or constraints	Occupancy	Disordered cluster	Disordered group
Rb	Rb1	1	0	0.333818(17)	0	0.02096(7)	Uani	d	.	1	.	.
Mn	Mn1	1	0	0	0.25	0.01076(7)	Uani	d	.	1	.	.
O	O1	2	0.0762(2)	0.03829(10)	0.75	0.0295(5)	Uani	d	.	0.5	.	.

ADP components: (Show/hide table) [ Help ]

Atom site label	U11	U22	U33	U12	U13	U23	Atom site symbol
Rb1	0.01193(10)	0.01349(9)	0.03745(17)	0	0.00060(9)	0	Rb
Mn1	0.01063(12)	0.00840(11)	0.01326(12)	0	0	0	Mn
O1	0.0422(12)	0.0236(7)	0.0226(7)	-0.0116(11)	-0.0011(8)	-0.0042(7)	O

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	1.46667
2	0.00000	2.93333
3	0.00000	4.40000
4	0.00000	5.86667
5	0.00000	7.33333
6	0.00000	8.80000

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

Modulation code	Atom site label	Displacement axis	Wave vector code
Rb1x1	Rb1	x	1
Rb1y1	Rb1	y	1
Rb1z1	Rb1	z	1
Rb1x2	Rb1	x	2
Rb1y2	Rb1	y	2
Rb1z2	Rb1	z	2
Rb1x3	Rb1	x	3
Rb1y3	Rb1	y	3
Rb1z3	Rb1	z	3
Rb1x4	Rb1	x	4
Rb1y4	Rb1	y	4
Rb1z4	Rb1	z	4
Rb1x5	Rb1	x	5
Rb1y5	Rb1	y	5
Rb1z5	Rb1	z	5
Rb1x6	Rb1	x	6
Rb1y6	Rb1	y	6
Rb1z6	Rb1	z	6
Mn1x1	Mn1	x	1
Mn1y1	Mn1	y	1
Mn1z1	Mn1	z	1
Mn1x2	Mn1	x	2
Mn1y2	Mn1	y	2
Mn1z2	Mn1	z	2
Mn1x3	Mn1	x	3
Mn1y3	Mn1	y	3
Mn1z3	Mn1	z	3
Mn1x4	Mn1	x	4
Mn1y4	Mn1	y	4
Mn1z4	Mn1	z	4
Mn1x5	Mn1	x	5
Mn1y5	Mn1	y	5
Mn1z5	Mn1	z	5
Mn1x6	Mn1	x	6
Mn1y6	Mn1	y	6
Mn1z6	Mn1	z	6
O1x1	O1	x	1
O1y1	O1	y	1
O1z1	O1	z	1
O1x2	O1	x	2
O1y2	O1	y	2
O1z2	O1	z	2
O1x3	O1	x	3
O1y3	O1	y	3
O1z3	O1	z	3
O1x4	O1	x	4
O1y4	O1	y	4
O1z4	O1	z	4

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

Modulation code	Cosine coefficient	Sine coefficient
Rb1x1	0.00667(3)	0
Rb1y1	0	-0.00864(3)
Rb1z1	-0.02467(11)	0
Rb1x2	0	-0.00034(3)
Rb1y2	0.000229(16)	0
Rb1z2	0	-0.03706(7)
Rb1x3	-0.00034(4)	0
Rb1y3	0	0.00072(2)
Rb1z3	0.00712(11)	0
Rb1x4	0	-0.00068(8)
Rb1y4	0.00003(4)	0
Rb1z4	0	0.00217(15)
Rb1x5	0.00076(9)	0
Rb1y5	0	0.00010(5)
Rb1z5	-0.0029(2)	0
Rb1x6	0	-0.00216(10)
Rb1y6	-0.00022(6)	0
Rb1z6	0	-0.0004(2)
Mn1x1	0	0
Mn1y1	0	0
Mn1z1	0	-0.01492(14)
Mn1x2	0	0
Mn1y2	0	0
Mn1z2	0	-0.00214(17)
Mn1x3	0	0
Mn1y3	0	0
Mn1z3	0	0.0128(2)
Mn1x4	0	0
Mn1y4	0	0
Mn1z4	0	0.00241(16)
Mn1x5	0	0
Mn1y5	0	0
Mn1z5	0	-0.0030(2)
Mn1x6	0	0
Mn1y6	0	0
Mn1z6	0	-0.00354(19)
O1x1	0	0
O1y1	0	0
O1z1	0	-0.0218(11)
O1x2	-0.0256(6)	-0.0528(5)
O1y2	-0.0035(3)	0.0386(2)
O1z2	0.008(2)	-0.0143(14)
O1x3	-0.0481(8)	0.0107(5)
O1y3	0.0270(4)	0.0020(3)
O1z3	-0.025(2)	0.0125(19)
O1x4	0	0.0164(7)
O1y4	0	-0.0067(4)
O1z4	0	0.0158(19)

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

Modulation code	Atom site label	Tensor element	Wave vector code
Rb1U111	Rb1	U11	1
Rb1U221	Rb1	U22	1
Rb1U331	Rb1	U33	1
Rb1U121	Rb1	U12	1
Rb1U131	Rb1	U13	1
Rb1U231	Rb1	U23	1
Rb1U112	Rb1	U11	2
Rb1U222	Rb1	U22	2
Rb1U332	Rb1	U33	2
Rb1U122	Rb1	U12	2
Rb1U132	Rb1	U13	2
Rb1U232	Rb1	U23	2
Rb1U113	Rb1	U11	3
Rb1U223	Rb1	U22	3
Rb1U333	Rb1	U33	3
Rb1U123	Rb1	U12	3
Rb1U133	Rb1	U13	3
Rb1U233	Rb1	U23	3
Rb1U114	Rb1	U11	4
Rb1U224	Rb1	U22	4
Rb1U334	Rb1	U33	4
Rb1U124	Rb1	U12	4
Rb1U134	Rb1	U13	4
Rb1U234	Rb1	U23	4
Rb1U115	Rb1	U11	5
Rb1U225	Rb1	U22	5
Rb1U335	Rb1	U33	5
Rb1U125	Rb1	U12	5
Rb1U135	Rb1	U13	5
Rb1U235	Rb1	U23	5
Rb1U116	Rb1	U11	6
Rb1U226	Rb1	U22	6
Rb1U336	Rb1	U33	6
Rb1U126	Rb1	U12	6
Rb1U136	Rb1	U13	6
Rb1U236	Rb1	U23	6
Mn1U111	Mn1	U11	1
Mn1U221	Mn1	U22	1
Mn1U331	Mn1	U33	1
Mn1U121	Mn1	U12	1
Mn1U131	Mn1	U13	1
Mn1U231	Mn1	U23	1
Mn1U112	Mn1	U11	2
Mn1U222	Mn1	U22	2
Mn1U332	Mn1	U33	2
Mn1U122	Mn1	U12	2
Mn1U132	Mn1	U13	2
Mn1U232	Mn1	U23	2
Mn1U113	Mn1	U11	3
Mn1U223	Mn1	U22	3
Mn1U333	Mn1	U33	3
Mn1U123	Mn1	U12	3
Mn1U133	Mn1	U13	3
Mn1U233	Mn1	U23	3
O1U111	O1	U11	1
O1U221	O1	U22	1
O1U331	O1	U33	1
O1U121	O1	U12	1
O1U131	O1	U13	1
O1U231	O1	U23	1
O1U112	O1	U11	2
O1U222	O1	U22	2
O1U332	O1	U33	2
O1U122	O1	U12	2
O1U132	O1	U13	2
O1U232	O1	U23	2
O1U113	O1	U11	3
O1U223	O1	U22	3
O1U333	O1	U33	3
O1U123	O1	U12	3
O1U133	O1	U13	3
O1U233	O1	U23	3

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

Modulation code	Cosine coefficient	Sine coefficient
Rb1U111	0	-0.00056(13)
Rb1U221	0	0.00053(11)
Rb1U331	0	0.0212(3)
Rb1U121	-0.00017(9)	0
Rb1U131	0	-0.00457(14)
Rb1U231	-0.00638(8)	0
Rb1U112	-0.00151(13)	0
Rb1U222	0.00350(12)	0
Rb1U332	-0.0301(2)	0
Rb1U122	0	0.00146(10)
Rb1U132	0.00101(17)	0
Rb1U232	0	-0.00306(11)
Rb1U113	0	0.0017(2)
Rb1U223	0	0.0012(2)
Rb1U333	0	-0.0185(2)
Rb1U123	0.00082(18)	0
Rb1U133	0	0.00229(18)
Rb1U233	0.00192(13)	0
Rb1U114	0.0022(3)	0
Rb1U224	-0.0024(3)	0
Rb1U334	0.0250(3)	0
Rb1U124	0	-0.0009(2)
Rb1U134	-0.0021(3)	0
Rb1U234	0	0.0008(2)
Rb1U115	0	-0.0021(4)
Rb1U225	0	-0.0028(4)
Rb1U335	0	0.0151(4)
Rb1U125	0.0013(4)	0
Rb1U135	0	-0.0063(3)
Rb1U235	-0.0052(3)	0
Rb1U116	-0.0035(4)	0
Rb1U226	-0.0056(4)	0
Rb1U336	-0.0048(4)	0
Rb1U126	0	0.0008(4)
Rb1U136	0.0017(4)	0
Rb1U236	0	0.0018(3)
Mn1U111	-0.00023(15)	0
Mn1U221	-0.00072(15)	0
Mn1U331	-0.00134(18)	0
Mn1U121	0	0.00120(13)
Mn1U131	0	0
Mn1U231	0	0
Mn1U112	-0.00255(16)	0
Mn1U222	0.00068(15)	0
Mn1U332	0.0003(2)	0
Mn1U122	0	0.00031(16)
Mn1U132	0	0
Mn1U232	0	0
Mn1U113	0.0002(2)	0
Mn1U223	0.00043(19)	0
Mn1U333	0.0022(2)	0
Mn1U123	0	-0.00165(16)
Mn1U133	0	0
Mn1U233	0	0
O1U111	0	0
O1U221	0	0
O1U331	0	0
O1U121	0	0
O1U131	0	0
O1U231	0	0
O1U112	0.031(3)	0.054(2)
O1U222	-0.014(2)	-0.0050(12)
O1U332	0.0052(17)	-0.0031(10)
O1U122	0.018(3)	-0.0195(15)
O1U132	-0.003(2)	0.0072(11)
O1U232	-0.0067(19)	-0.0013(9)
O1U113	0.039(2)	-0.003(3)
O1U223	-0.0103(12)	0.013(3)
O1U333	0.0016(11)	-0.010(2)
O1U123	-0.0084(16)	-0.022(3)
O1U133	-0.0014(13)	0.001(2)
O1U233	0.0053(11)	0.007(2)

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

Atom site label	Center (x0)	Width
O1	0.25	0.5

Structures of incommensurate and commensurate composite crystals RbxMnO2 (x = 1.3711, 1.3636)

Nuss, Jurgen; Pfeiffer, Steffen; van Smaalen, Sander; Jansen, Martin

Acta Crystallographica, Section B 66 27-33 (2010)

https://doi.org/10.1107/S0108768109053312

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Rb11Mn8O16

Chemical data

Crystallographic data and experimental details

Refinement details

Structural Information

Rb15Mn11O22

Chemical data

Crystallographic data and experimental details

Refinement details

Structural Information

Structures of incommensurate and commensurate composite crystals Rb_xMnO₂ (x = 1.3711, 1.3636)