B-IncStrDB

Open with JSmol

Incommensurate modulated structure of BaMnF₄with monoclinic symmetry at 100 and 210K

Authors:

Sciau, Ph.; Lapasset, J.; Grebille, D.; Berar, J.F.

Journal:

Acta Cryst. B 44 108-116 (1988)

DOI:

https://doi.org/10.1107/S0108768187010280

B-IncStrDB ID: 202EZImNU Entry date: 2010-11-08 Last revision: 2021-12-30

Download CIF

Open in JSmol

BaMn210

BaMn210

Chemical data

Structural Formula Sum: Ba1 F4 Mn1 [ Help ]

Formula weight: 268.3 Da [ Help ]

Crystallographic data and experimental details

a: 6.01(1) Å [ Help ]

b: 30.32(6) Å [ Help ]

c: 8.44(2) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 1538(5) Å³ [ Help ]

μ: 6.698 mm^-1 [ Help ]

Cell measurement temperature: 210 K [ Help ]

Crystal system: monoclinic [ Help ]

Superspace group name (WJJ): U:A 21 1 1:1 1 1 [ Help ]

Superspace group name: X21(α00)0 [ Help ]

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

Operation code	Operation in algebraic form
1	x1,x2,x3,x4
2	1/2+x1,-x2,-x3,x4
3	x1,1/2+x2,1/2+x3,x4
4	1/2+x1,1/2-x2,1/2-x3,x4
5	x1,1/2+x2,x3,1/2+x4
6	1/2+x1,1/2-x2,-x3,1/2+x4
7	x1,x2,1/2+x3,1/2+x4
8	1/2+x1,-x2,1/2-x3,1/2+x4

Space group name (H-M): A 21 1 1 [ Help ]

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

Operation code	Operation in algebraic form
1	x,y,z
2	1/2+x,-y,-z
3	x,1/2+y,1/2+z
4	1/2+x,1/2-y,1/2-z
5	x,1/2+y,z
6	1/2+x,1/2-y,-z
7	x,y,1/2+z
8	1/2+x,-y,1/2-z

Modulation dimension: 1 [ Help ]

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

Wave vector id	q_x	q_y	q_z
1	0.395	0	0

Refinement details

Refinement remarks: Anisotropic temperature factors refined for reflections with 0.38 [ Help ]

Modulation functions description: Displacive modulation:Fourier series. Up to 2nd-order harmonics. [ Help ]

Structure factors calc. details: Gaussian integration [ Help ]

Nb. of observed reflections: 3844 [ Help ]

R(obs): 0.0561 [ Help ]

Structural Information

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

Atom site label	Atom symbol	Symmetry multiplicity	Occupancy	x	y	z	Uiso/equiv	ADP type
Ba	Ba	8	1	0.4480	0.17227(2)	0.2504(2)	0.0100(3)	Uani
Mn	Mn	8	1	-0.0050(2)	0.20806(3)	0.0015(5)	0.0065(3)	Uani
F1	F	8	1	0.1976(7)	0.1500(2)	0.0073(10)	0.009(1)	Uani
F2	F	8	1	0.7213(8)	0.1680(2)	0.0056(10)	0.012(1)	Uani
F3	F	8	1	0.3347(8)	0.2319(2)	0.0034(12)	0.015(1)	Uani
F4	F	8	1	0.0245(10)	0.2110(2)	0.2518(13)	0.027(1)	Uani

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	0.395	0	0
2	0.790	0	0

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

Modulation code	Atom site label	Displacement axis	Wave vector code
Bax1	Ba	x	1
Bax2	Ba	x	2
Bay1	Ba	y	1
Bay2	Ba	y	2
Baz1	Ba	z	1
Baz2	Ba	z	2
Mnx1	Mn	x	1
Mnx2	Mn	x	2
Mny1	Mn	y	1
Mny2	Mn	y	2
Mnz1	Mn	z	1
Mnz2	Mn	z	2
F1x1	F1	x	1
F1x2	F1	x	2
F1y1	F1	y	1
F1y2	F1	y	2
F1z1	F1	z	1
F1z2	F1	z	2
F2x1	F2	x	1
F2x2	F2	x	2
F2y1	F2	y	1
F2y2	F2	y	2
F2z1	F2	z	1
F2z2	F2	z	2
F3x1	F3	x	1
F3x2	F3	x	2
F3y1	F3	y	1
F3y2	F3	y	2
F3z1	F3	z	1
F3z2	F3	z	2
F4x1	F4	x	1
F4x2	F4	x	2
F4y1	F4	y	1
F4y2	F4	y	2
F4z1	F4	z	1
F4z2	F4	z	2

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

Modulation code	Cosine coefficient	Sine coefficient
Bax1	0.0128	0.0141(2)
Bax2	-0.0002(2)	0.0038(3)
Bay1	0.00356(4)	0.00305(4)
Bay2	0.00046(4)	0.00127(3)
Baz1	-0.0009(1)	-0.0002(1)
Baz2	0.0006(2)	-0.0011(2)
Mnx1	-0.0014(3)	-0.0010(3)
Mnx2	0.0003(5)	0.0007(5)
Mny1	0.00016(6)	-0.00049(5)
Mny2	0.00066(7)	-0.00015(7)
Mnz1	0.0032(2)	0.0005(2)
Mnz2	0.0013(6)	-0.0022(5)
F1x1	0.0001(10)	-0.0019(11)
F1x2	0.0007(18)	-0.0003(18)
F1y1	0.0006(2)	-0.0006(2)
F1y2	0.0004(3)	-0.0003(3)
F1z1	0.0097(9)	0.0129(8)
F1z2	0.0015(17)	-0.0052(17)
F2x1	-0.0061(13)	0.0013(12)
F2x2	-0.0010(18)	0.0028(18)
F2y1	0.0027(3)	-0.0011(3)
F2y2	0.0011(3)	-0.0001(3)
F2z1	-0.0068(9)	-0.0096(9)
F2z2	-0.0022(17)	0.0021(16)
F3x1	-0.0056(13)	0.0013(12)
F3x2	-0.0004(20)	-0.0015(22)
F3y1	0.0007(3)	-0.0012(3)
F3y2	0.0010(3)	0.0003(3)
F3z1	-0.0237(10)	-0.0071(10)
F3z2	0.0015(22)	0.0073(18)
F4x1	0.0248(15)	0.0060(16)
F4x2	-0.0083(24)	0.0015(30)
F4y1	0.0048(4)	0.0079(3)
F4y2	0.0006(4)	-0.0013(5)
F4z1	0.0018(12)	0.0009(10)
F4z2	-0.0041(20)	-0.0046(20)