Crystallography Open Database

Information card for entry 7220587

7220586 << 7220587 >> 7220588

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Structure parameters

Formula	B3 Ba7 Br Ge O13
Calculated formula	B3 Ba7 Br Ge O13
SMILES	B([O-])([O-])[O-].[Ba+2].[O-][Ge]([O-])([O-])[O-].[Ba+2].[O-]B([O-])[O-].[Ba+2].[Br-].[Ba+2].[Ba+2].[Ba+2].[Ba+2].B([O-])([O-])[O-]
Title of publication	Ba7(BO3)3GeO4X (X=Cl, Br): the borogermanate halides with rigid GeO4 tetrahedra and flexible XBa6 octahedra
Authors of publication	Wen, Ming; Lian, Zhipeng; Wu, Hongping; Su, Xin; Yan, Qingfeng; Lu, Juanjuan; Yang, Zhihua; Pan, ShiLie
Journal of publication	RSC Adv.
Year of publication	2015
a	20.381 ± 0.008 Å
b	7.477 ± 0.003 Å
c	11.175 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1702.9 ± 1.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	55
Hermann-Mauguin space group symbol	P b a m
Hall space group symbol	-P 2 2ab
Residual factor for all reflections	0.0426
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0585
Weighted residual factors for all reflections included in the refinement	0.063
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7220587.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7220587.cif
137529	2015-05-29	cif/ Adding structures of 7220586, 7220587 via cif-deposit CGI script.	7220587.cif