Crystallography Open Database

Information card for entry 7215447

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Structure parameters

Formula	B4 Ca3 D12 O3
Calculated formula	B4 Ca3 D12 O3
SMILES	B([O-])([O-])[O-].[B]([2H])([2H])([2H])[2H].[B]([2H])([2H])([2H])[2H].[Ca+2].[Ca+2].[B]([2H])([2H])([2H])[2H].[Ca+2]
Title of publication	The crystal structure of the first borohydride borate, Ca3(BD4)3(BO3)
Authors of publication	Riktor, M. D.; Filinchuk, Y.; Vajeeston, P.; Bardají, E. G.; Fichtner, M.; Fjellvåg, H.; Sørby, M. H.; Hauback, B. C.
Journal of publication	Journal of Materials Chemistry
Year of publication	2011
Journal volume	21
Journal issue	20
Pages of publication	7188
a	8.9981 ± 0.00024 Å
b	8.05617 ± 0.00021 Å
c	11.7678 ± 0.00026 Å
α	90°
β	90°
γ	90°
Cell volume	853.05 ± 0.04 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	4
Space group number	36
Hermann-Mauguin space group symbol	C m c 21
Hall space group symbol	C 2c -2
Goodness-of-fit parameter for all reflections	72.44
Method of determination	powder diffraction
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7215447.cif
180485	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/54.	7215447.cif
111966	2014-04-28	cif/ Adding structures of 7215447 via cif-deposit CGI script.	7215447.cif