B-IncStrDB

Superspace Description, Crystal Structures, and Electric Conductivity of the Ba₄In_6-xMg_xO_13-x/2 Solid Solutions

Authors:

Abakumov, Artem M.; Rossell, Marta D.; Gutnikova, Olga Yu.; Drozhzhin, Oleg A.; Leonova, Ludmila S.; Dobrovolsky, Yuri A.; Istomin, Sergey Ya.; Van Tendeloo, Gustaaf; Antipov, Evgeny V.

Journal:

Chemistry of Materials 20 4457-4467 (2008)

DOI:

https://doi.org/10.1021/cm8004216

B-IncStrDB ID: l2ozP4WUpT0 Entry date: 2022-01-05 Last revision: 2022-01-05

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Ba4In6

Chemical data

Structural Formula Sum: Ba4 In6 O12.99 [ Help ]

Formula weight: 1430.27 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Superspace group name: Xmm2(α00)0s0 [ 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	-x1,-x2,x3,-x4
4	-x1,x2,x3,1/2-x4
5	x1,1/2+x2,1/2+x3,1/2+x4
6	x1,1/2-x2,1/2+x3,x4
7	-x1,1/2-x2,1/2+x3,1/2-x4
8	-x1,1/2+x2,1/2+x3,-x4
9	1/2+x1,x2,1/2+x3,x4
10	1/2+x1,-x2,1/2+x3,1/2+x4
11	1/2-x1,-x2,1/2+x3,-x4
12	1/2-x1,x2,1/2+x3,1/2-x4
13	1/2+x1,1/2+x2,x3,1/2+x4
14	1/2+x1,1/2-x2,x3,x4
15	1/2-x1,1/2-x2,x3,1/2-x4
16	1/2-x1,1/2+x2,x3,-x4

a: 5.94092(8) Å [ Help ]

b: 20.5944(3) Å [ Help ]

c: 5.96241(9) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 729.4963 Å³ [ Help ]

Modulation dimension: 1 [ Help ]

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

Wave vector id	q_x	q_y	q_z
1	0.49506(6)	0.00000	0.00000

Z: 2 [ Help ]

μ: 150.582 mm^-1 [ Help ]

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

Refinement details

R(obs): 0.0395 [ Help ]

wR(obs): 0.0265 [ Help ]

R(all): 0.0422 [ Help ]

wR(all): 0.0266 [ Help ]

Nb. of parameters: 45 [ Help ]

Weighting scheme: sigma [ Help ]

Δ/σ(max): 0.0299 [ Help ]

Δ/σ(mean): 0.0044 [ Help ]

Extinction method: none [ Help ]

Structural Information

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

Atom site label	Atom symbol	x	y	z	ADP type	Uiso/equiv	Symmetry multiplicity	Occupancy	Coords from (d)iffraction or (c)alculated	Coords restraints or constraints	Disordered cluster	Disordered group
In2	In	0	0.20912(11)	-0.013(2)	Uiso	0.0254(7)	8	1	d	.	.	.
O4	O	0.25	0.25	0.320(8)	Uiso	0.01	8	1	d	.	.	.
O3	O	0	0.2048(7)	0.5	Uiso	0.01	8	1	d	.	.	.
O2	O	0	0.1146(5)	0	Uiso	0.01	8	1	d	.	.	.
In1	In	0	0	0	Uiso	0.0078(10)	4	1	d	.	.	.
Ba1	Ba	0.5	0.09050(8)	-0.0103(16)	Uiso	0.0218(5)	8	1	d	.	.	.
O1	O	0.263(7)	0	0.225(7)	Uiso	0.01	8	1	d	.	.	.

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	0.49506	0.00000	0.00000
2	0.99011	0.00000	0.00000

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

Atom site label	Center (x0)	Width
O4	0.25	0.24753(3)

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

Modulation code	Atom site label	Displacement axis	Wave vector code
In2x1	In2	x	1
In2y1	In2	y	1
In2z1	In2	z	1
In2x2	In2	x	2
In2y2	In2	y	2
In2z2	In2	z	2
O3x1	O3	x	1
O3y1	O3	y	1
O3z1	O3	z	1
O3x2	O3	x	2
O3y2	O3	y	2
O3z2	O3	z	2
O2x1	O2	x	1
O2y1	O2	y	1
O2z1	O2	z	1
O2x2	O2	x	2
O2y2	O2	y	2
O2z2	O2	z	2
In1x1	In1	x	1
In1y1	In1	y	1
In1z1	In1	z	1
In1x2	In1	x	2
In1y2	In1	y	2
In1z2	In1	z	2
Ba1x1	Ba1	x	1
Ba1y1	Ba1	y	1
Ba1z1	Ba1	z	1
Ba1x2	Ba1	x	2
Ba1y2	Ba1	y	2
Ba1z2	Ba1	z	2
O1x1	O1	x	1
O1y1	O1	y	1
O1z1	O1	z	1
O1x2	O1	x	2
O1y2	O1	y	2
O1z2	O1	z	2

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

Modulation code	Cosine coefficient	Sine coefficient
In2x1	-0.0162(10)	0
In2y1	0	0
In2z1	0	0
In2x2	0	0.006(2)
In2y2	0	0
In2z2	-0.0846(4)	0
O3x1	0	0
O3y1	0	0
O3z1	0	0
O3x2	0	0
O3y2	0	0
O3z2	0.055(2)	0
O2x1	0	0
O2y1	0	0
O2z1	0	-0.043(6)
O2x2	0	0
O2y2	0	0
O2z2	0.015(3)	0
In1x1	0	0
In1y1	0	0.0111(3)
In1z1	0	0
In1x2	0	0
In1y2	0	0
In1z2	0	0
Ba1x1	-0.0031(11)	0
Ba1y1	0	0.0012(2)
Ba1z1	0	-0.0123(14)
Ba1x2	0	-0.0109(16)
Ba1y2	0	0
Ba1z2	-0.0167(4)	0
O1x1	0	0
O1y1	0	0
O1z1	0	0
O1x2	0	0
O1y2	0	0
O1z2	0	0

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

Atom site label	Ax	Ay	Az	Center (x0)	Width
In2	0	0	0	0.25	1
O3	-0.193(5)	0	0	0.75	1

Ba4In5-6

Chemical data

Structural Formula Sum: Ba4 In5.6 Mg0.4 O12.8 [ Help ]

Formula weight: 1315.45 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Superspace group name: Xmm2(α00)0s0 [ 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	-x1,-x2,x3,-x4
4	-x1,x2,x3,1/2-x4
5	x1,1/2+x2,1/2+x3,1/2+x4
6	x1,1/2-x2,1/2+x3,x4
7	-x1,1/2-x2,1/2+x3,1/2-x4
8	-x1,1/2+x2,1/2+x3,-x4
9	1/2+x1,x2,1/2+x3,x4
10	1/2+x1,-x2,1/2+x3,1/2+x4
11	1/2-x1,-x2,1/2+x3,-x4
12	1/2-x1,x2,1/2+x3,1/2-x4
13	1/2+x1,1/2+x2,x3,1/2+x4
14	1/2+x1,1/2-x2,x3,x4
15	1/2-x1,1/2-x2,x3,1/2-x4
16	1/2-x1,1/2+x2,x3,-x4

a: 5.93 Å [ Help ]

b: 20.4639 Å [ Help ]

c: 5.9727 Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 724.7836 Å³ [ Help ]

Modulation dimension: 1 [ Help ]

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

Wave vector id	q_x	q_y	q_z
1	0.40000	0.00000	0.00000

Z: 2 [ Help ]

μ: 152.015 mm^-1 [ Help ]

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

Refinement details

R(obs): 0.0618 [ Help ]

wR(obs): 0.0435 [ Help ]

R(all): 0.0681 [ Help ]

wR(all): 0.0440 [ Help ]

Nb. of parameters: 53 [ Help ]

Weighting scheme: sigma [ Help ]

Δ/σ(max): 0.0059 [ Help ]

Δ/σ(mean): 0.0016 [ Help ]

Extinction method: none [ Help ]

Structural Information

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

Atom site label	Atom symbol	x	y	z	ADP type	Uiso/equiv	Symmetry multiplicity	Occupancy	Coords from (d)iffraction or (c)alculated	Coords restraints or constraints	Disordered cluster	Disordered group
In2	In	0	0.20919(15)	-0.0370(12)	Uiso	0.0373(11)	8	0.9	d	.	.	.
O4	O	0.25	0.25	0.174(11)	Uiso	0.023(4)	8	1	d	.	.	.
O3	O	0	0.2071(9)	0.409(5)	Uiso	0.023(4)	8	1	d	.	.	.
O2	O	0	0.1123(6)	-0.026(9)	Uiso	0.023(4)	8	1	d	.	.	.
In1	In	0	0	0	Uiso	0.0133(13)	4	1	d	.	.	.
Ba1	Ba	0.5	0.09102(10)	-0.0166(14)	Uiso	0.0249(6)	8	1	d	.	.	.
O1	O	0.275(5)	0	0.237(6)	Uiso	0.023(4)	8	1	d	.	.	.
Mg	Mg	0	0.209187	-0.036968	Uiso	0.0373(11)	8	0.1	d	.	.	.

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	0.40000	0.00000	0.00000
2	0.80000	0.00000	0.00000
3	1.20000	0.00000	0.00000

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

Atom site label	Center (x0)	Width
O4	0.25	0.2

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

Modulation code	Atom site label	Displacement axis	Wave vector code
In2x1	In2	x	1
In2y1	In2	y	1
In2z1	In2	z	1
In2x2	In2	x	2
In2y2	In2	y	2
In2z2	In2	z	2
In2x3	In2	x	3
In2y3	In2	y	3
In2z3	In2	z	3
O3x1	O3	x	1
O3y1	O3	y	1
O3z1	O3	z	1
O3x2	O3	x	2
O3y2	O3	y	2
O3z2	O3	z	2
O3x3	O3	x	3
O3y3	O3	y	3
O3z3	O3	z	3
O2x1	O2	x	1
O2y1	O2	y	1
O2z1	O2	z	1
O2x2	O2	x	2
O2y2	O2	y	2
O2z2	O2	z	2
In1x1	In1	x	1
In1y1	In1	y	1
In1z1	In1	z	1
In1x2	In1	x	2
In1y2	In1	y	2
In1z2	In1	z	2
Ba1x1	Ba1	x	1
Ba1y1	Ba1	y	1
Ba1z1	Ba1	z	1
Ba1x2	Ba1	x	2
Ba1y2	Ba1	y	2
Ba1z2	Ba1	z	2
O1x1	O1	x	1
O1y1	O1	y	1
O1z1	O1	z	1
O1x2	O1	x	2
O1y2	O1	y	2
O1z2	O1	z	2
Mgx1	Mg	x	1
Mgy1	Mg	y	1
Mgz1	Mg	z	1
Mgx2	Mg	x	2
Mgy2	Mg	y	2
Mgz2	Mg	z	2
Mgx3	Mg	x	3
Mgy3	Mg	y	3
Mgz3	Mg	z	3

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

Modulation code	Cosine coefficient	Sine coefficient
In2x1	-0.0211(10)	0
In2y1	0	0
In2z1	0	0
In2x2	0	0
In2y2	0	0
In2z2	-0.0456(10)	0
In2x3	0	0
In2y3	0	0
In2z3	0	0.0531(8)
O3x1	0	0
O3y1	0	0
O3z1	0	-0.053(7)
O3x2	0	0
O3y2	0	0
O3z2	0.066(6)	0
O3x3	0	0
O3y3	0	0
O3z3	0	0
O2x1	0	0
O2y1	0	0
O2z1	0	0
O2x2	0	0
O2y2	0	0
O2z2	-0.025(6)	0
In1x1	0	0
In1y1	0	0.0107(4)
In1z1	0	0
In1x2	0	0
In1y2	0	0
In1z2	0	0
Ba1x1	-0.0108(11)	0
Ba1y1	0	0.0054(3)
Ba1z1	0	0
Ba1x2	0	0
Ba1y2	-0.0020(6)	0
Ba1z2	-0.0106(8)	0
O1x1	0	0
O1y1	0	0.0123(17)
O1z1	0	0
O1x2	0	0
O1y2	0	0
O1z2	0	0
Mgx1	-0.0211(10)	0
Mgy1	0	0
Mgz1	0	0
Mgx2	0	0
Mgy2	0	0
Mgz2	-0.0456(10)	0
Mgx3	0	0
Mgy3	0	0
Mgz3	0	0.0531(8)

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

Atom site label	Ax	Ay	Az	Center (x0)	Width
O3	-0.239(8)	0	0	0.75	1

Superspace Description, Crystal Structures, and Electric Conductivity of the Ba4In6-xMgxO13-x/2 Solid Solutions

Abakumov, Artem M.; Rossell, Marta D.; Gutnikova, Olga Yu.; Drozhzhin, Oleg A.; Leonova, Ludmila S.; Dobrovolsky, Yuri A.; Istomin, Sergey Ya.; Van Tendeloo, Gustaaf; Antipov, Evgeny V.

Chemistry of Materials 20 4457-4467 (2008)

https://doi.org/10.1021/cm8004216

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Ba4In6

Chemical data

Crystallographic data and experimental details

Refinement details

Structural Information

Ba4In5-6

Chemical data

Crystallographic data and experimental details

Refinement details

Structural Information

Superspace Description, Crystal Structures, and Electric Conductivity of the Ba₄In_6-xMg_xO_13-x/2 Solid Solutions