Crystallography Open Database

Information card for entry 7215447

Preview

Coordinates	7215447.cif
Original paper (by DOI)	HTML

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
180485 (current)	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