Crystallography Open Database

Information card for entry 4509252

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Structure parameters

Formula	B3 Ba3 F5 O9 Sr4
Calculated formula	B3 Ba3 F5 O9 Sr4
SMILES	B([O-])([O-])[O-].[F-].[F-].[O-]B([O-])[O-].[F-].B([O-])([O-])[O-].[F-].[F-].[Ba+2].[Ba+2].[Ba+2].[Sr+2].[Sr+2].[Sr+2].[Sr+2]
Title of publication	Crystal Growth, Structure, and Properties of a Non-Centrosymmetric Fluoride Borate, Ba3Sr4(BO3)3F5
Authors of publication	Zhang, Guochun; Liu, Zuoliang; Zhang, Jianxiu; Fan, Feidi; Liu, Youchen; Fu, Peizhen
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	7
Pages of publication	3137
a	10.8953 ± 0.0016 Å
b	10.8953 ± 0.0016 Å
c	6.9381 ± 0.0015 Å
α	90°
β	90°
γ	120°
Cell volume	713.3 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	186
Hermann-Mauguin space group symbol	P 63 m c
Hall space group symbol	P 6c -2c
Residual factor for all reflections	0.0523
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1377
Weighted residual factors for all reflections included in the refinement	0.1394
Goodness-of-fit parameter for all reflections included in the refinement	1.132
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4509252.cif
179628	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/92.	4509252.cif
97179	2014-01-29	cif/ Adding structures of 4509252 via cif-deposit CGI script.	4509252.cif