Crystallography Open Database

Information card for entry 4331485

Preview

Coordinates	4331485.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Al2 B2 Ca0.05 Na1.9 O7
Calculated formula	Al2 B2 Ca0.051 Na1.906 O6.99
Title of publication	Ca1-xNa2xAl2B2O7: A Structure with Tunable Density of Na+Vacancies
Authors of publication	He, Meng; Okudera, Hiroki; Simon, Arndt
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Journal issue	12
Pages of publication	4421 - 4426
a	4.8138 ± 0.0007 Å
b	4.8138 ± 0.0007 Å
c	15.301 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	307.06 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	176
Hermann-Mauguin space group symbol	P 63/m
Hall space group symbol	-P 6c
Residual factor for all reflections	0.0497
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.1082
Weighted residual factors for all reflections included in the refinement	0.1125
Goodness-of-fit parameter for all reflections included in the refinement	1.177
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4331485.cif
97646	2014-01-29	cif/ Adding structures of 4331485 via cif-deposit CGI script.	4331485.cif