Crystallography Open Database

Information card for entry 4331484

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Coordinates	4331484.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Al2 B2 Ca0.69 Na0.64 O7
Calculated formula	Al2 B2 Ca0.693 Na0.638 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	4.8238 ± 0.0005 Å
b	4.8238 ± 0.0005 Å
c	15.472 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	311.79 ± 0.08 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	0.0407
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0839
Weighted residual factors for all reflections included in the refinement	0.0867
Goodness-of-fit parameter for all reflections included in the refinement	1.095
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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