B-IncStrDB

The incommensurate composite Y_xOs₄B₄ (x = 1.161)

Authors:

Stoeger, Berthold; Sologub, Oksana; Salamakha, Leonid

Journal:

Acta Crystallographica, Section B 80 724-731 (2024)

DOI:

https://doi.org/10.1107/S205252062400982X

B-IncStrDB ID: wgToiDUSNfn Entry date: 2024-10-30 Last revision: 2025-05-28

I

Chemical data

Structural Formula Sum: B4 Os4 Y1.161 [ Help ]

Formula weight: 907.3 Da [ Help ]

Absolute configuration: . [ Help ]

Crystallographic data and experimental details

Crystal system: tetragonal [ Help ]

Superspace group name: P42/ncm(00γ)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,x4
3	-x2+1/2,x1+1/2,x3+1/2,x4
4	x2+1/2,-x1+1/2,x3+1/2,x4
5	-x1+1/2,x2+1/2,-x3,-x4+1/2
6	x1+1/2,-x2+1/2,-x3,-x4+1/2
7	x2,x1,-x3+1/2,-x4+1/2
8	-x2,-x1,-x3+1/2,-x4+1/2
9	-x1+1/2,-x2+1/2,-x3+1/2,-x4
10	x1+1/2,x2+1/2,-x3+1/2,-x4
11	x2,-x1,-x3,-x4
12	-x2,x1,-x3,-x4
13	x1,-x2,x3+1/2,x4+1/2
14	-x1,x2,x3+1/2,x4+1/2
15	-x2+1/2,-x1+1/2,x3,x4+1/2
16	x2+1/2,x1+1/2,x3,x4+1/2

a: 7.4495(3) Å [ Help ]

b: 7.4495(3) Å [ Help ]

c: 4.0967(2) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 227.347(17) Å³ [ Help ]

Modulation dimension: 1 [ Help ]

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

Wave vector id	q_x	q_y	q_z
1	0.000000	0.000000	0.161335

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	1.0	1.0
0.0	0.0	1.0	0.0

Z: 2 [ Help ]

Cell determination reflection Nb.: 29359 [ Help ]

θ(min) for cell determination: 3.83 ° [ Help ]

θ(max) for cell determination: 36.60 ° [ Help ]

Cell measurement temperature: 300 K [ Help ]

μ: 128.424 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: STOE LANA, absorption correction by scaling of reflection intensities. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different absorption corrections on the model structure of tetrakis(μ₂-acetato)- diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140. Afterwards a spherical absorption correction was performed within STOE LANA. [ Help ]

Minimum transmission factor: 0.035 [ Help ]

Maximum transmission factor: 0.187 [ Help ]

Refinement details

Total nb. of reflections: 1363 [ Help ]

Nb. of observed reflections: 1144 [ Help ]

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

Refinement based on: Fsqd [ Help ]

R(obs): 0.0321 [ Help ]

wR(obs): 0.1108 [ Help ]

R(all): 0.0390 [ Help ]

wR(all): 0.1182 [ Help ]

S(all): 1.91 [ Help ]

S(obs): 1.96 [ Help ]

Nb. of reflections: 1363 [ Help ]

Nb. of parameters: 48 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 0 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ²(I)+0.0025000002I²) [ Help ]

Δ/σ(max): 0.0301 [ Help ]

Δ/σ(mean): 0.0055 [ Help ]

Δρ(max): 3.94 e_Å^-3 [ Help ]

Δρ(min): -3.73 e_Å^-3 [ Help ]

Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]

Extinction coefficient: 97(17) [ 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	ADPs constraints or restraints	Occ constraints or restraints	Disordered cluster	Disordered group	Subsystem
Os1	Os	0.12679(2)	0.37321(2)	0.61441(6)	Uani	0.00695(9)	8	1	d	.	.	.	.	.	1
B1	B	0.1892(6)	0.3108(6)	0.1114(15)	Uani	0.0098(11)	8	1	d	.	.	.	.	.	1
Y1	Y	0	0	0	Uani	0.0129(5)	2	1	d	.	.	.	.	.	2

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

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
Os1	Os	0.00637(16)	0.00637(16)	0.00811(17)	0.00129(8)	-0.00006(4)	0.00006(4)
B1	B	0.0103(15)	0.0103(15)	0.009(2)	0.003(2)	0.0008(12)	-0.0008(12)
Y1	Y	0.0076(3)	0.0076(3)	0.0233(15)	0	0	0

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]

Wave vector code	q_1
1	1
2	2
3	3
4	4

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

Modulation code	Atom site label	Displacement axis	Wave vector code
Os1_x_1	Os1	x	1
Os1_y_1	Os1	y	1
Os1_z_1	Os1	z	1
Os1_x_2	Os1	x	2
Os1_y_2	Os1	y	2
Os1_z_2	Os1	z	2
Os1_x_3	Os1	x	3
Os1_y_3	Os1	y	3
Os1_z_3	Os1	z	3
Os1_x_4	Os1	x	4
Os1_y_4	Os1	y	4
Os1_z_4	Os1	z	4
B1_x_1	B1	x	1
B1_y_2	B1	y	1
B1_z_2	B1	z	1
B1_y_2	B1	x	2
B1_z_2	B1	y	2
B1_x_2	B1	z	2
Y1_x_1	Y1	x	1
Y1_y_1	Y1	y	1
Y1_z_1	Y1	z	1
Y1_x_2	Y1	x	2
Y1_y_2	Y1	y	2
Y1_z_2	Y1	z	2
Y1_x_3	Y1	x	3
Y1_y_3	Y1	y	3
Y1_z_3	Y1	z	3
Y1_x_4	Y1	x	4
Y1_y_4	Y1	y	4
Y1_z_4	Y1	z	4

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

Modulation code	Cosine coefficient	Sine coefficient
Os1_x_1	-0.01626(6)	0.01537(5)
Os1_y_1	-0.01626(6)	0.01537(5)
Os1_z_1	0	0
Os1_x_2	0.00033(3)	-0.00154(2)
Os1_y_2	-0.00033(3)	0.00154(2)
Os1_z_2	-0.00950(7)	-0.00201(5)
Os1_x_3	0.00106(10)	-0.00014(15)
Os1_y_3	0.00106(10)	-0.00014(15)
Os1_z_3	0	0
Os1_x_4	0.00046(12)	0.00033(12)
Os1_y_4	-0.00046(12)	-0.00033(12)
Os1_z_4	0.0005(2)	0.0006(3)
B1_x_1	0.0261(9)	-0.0048(8)
B1_y_2	0.0261(9)	-0.0048(8)
B1_z_2	0	0
B1_y_2	0.0026(7)	-0.0069(7)
B1_z_2	-0.0026(7)	0.0069(7)
B1_x_2	-0.0078(17)	-0.0047(17)
Y1_x_1	0	0
Y1_y_1	0	0
Y1_z_1	0	0
Y1_x_2	0	0
Y1_y_2	0	0
Y1_z_2	0	0.0052(5)
Y1_x_3	0	0
Y1_y_3	0	0
Y1_z_3	0	0
Y1_x_4	0	0
Y1_y_4	0	0
Y1_z_4	0	0.0035(6)

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

Modulation code	Atom site label	Tensor element	Wave vector code
Os1_U11_1	Os1	U11	1
Os1_U22_1	Os1	U22	1
Os1_U33_1	Os1	U33	1
Os1_U12_1	Os1	U12	1
Os1_U13_1	Os1	U13	1
Os1_U23_1	Os1	U23	1
Os1_U11_2	Os1	U11	2
Os1_U22_2	Os1	U22	2
Os1_U33_2	Os1	U33	2
Os1_U12_2	Os1	U12	2
Os1_U13_2	Os1	U13	2
Os1_U23_2	Os1	U23	2

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

Modulation code	Cosine coefficient	Sine coefficient
Os1_U11_1	-0.00051(8)	0.00025(8)
Os1_U22_1	0.00051(8)	-0.00025(8)
Os1_U33_1	0	0
Os1_U12_1	0	0
Os1_U13_1	0.00039(6)	0.00068(7)
Os1_U23_1	0.00039(6)	0.00068(7)
Os1_U11_2	-0.00042(15)	0.00106(17)
Os1_U22_2	-0.00042(15)	0.00106(17)
Os1_U33_2	-0.00002(8)	0.00043(9)
Os1_U12_2	-0.00039(16)	0.00133(19)
Os1_U13_2	0.00006(5)	-0.00001(5)
Os1_U23_2	-0.00006(5)	0.00001(5)

The incommensurate composite Y_xOs₄B₄ (x = 1.161)

Stoeger, Berthold; Sologub, Oksana; Salamakha, Leonid

Acta Crystallographica, Section B 80 724-731 (2024)

https://doi.org/10.1107/S205252062400982X

Download CIF

Open in JSmol

I

Chemical data

Crystallographic data and experimental details

Refinement details

Structural Information

The incommensurate composite YxOs4B4 (x = 1.161)

Stoeger, Berthold; Sologub, Oksana; Salamakha, Leonid

Acta Crystallographica, Section B 80 724-731 (2024)

https://doi.org/10.1107/S205252062400982X

Download CIF

Open in JSmol

I

Chemical data

Crystallographic data and experimental details

Refinement details

Structural Information

The incommensurate composite Y_xOs₄B₄ (x = 1.161)