Crystallography Open Database

Information card for entry 2243829

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Structure parameters

Formula	Ba5 I2 O12
Calculated formula	Ba5 I2 O12
SMILES	[I](=O)([O-])([O-])([O-])([O-])[O-].[Ba+2].[Ba+2].[Ba+2].[Ba+2].[Ba+2].[I](=O)([O-])([O-])([O-])([O-])[O-]
Title of publication	Ba~5~(IO~6~)~2~: crystal structure evolution from room temperature to 80K
Authors of publication	Bi, David Wenhua; Baral, Priya Ranjan; Magrez, Arnaud
Journal of publication	Acta Crystallographica Section E
Year of publication	2021
Journal volume	77
Journal issue	6
Pages of publication	634 - 637
a	19.7361 ± 0.0003 Å
b	5.8779 ± 0.0001 Å
c	10.5749 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	1226.76 ± 0.03 Å³
Cell temperature	80 ± 2 K
Ambient diffraction temperature	80.15 K
Number of distinct elements	3
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0232
Residual factor for significantly intense reflections	0.022
Weighted residual factors for significantly intense reflections	0.0426
Weighted residual factors for all reflections included in the refinement	0.043
Goodness-of-fit parameter for all reflections included in the refinement	1.247
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
265245 (current)	2021-05-15	cif/ hkl/ Adding structures of 2243829, 2243830 via cif-deposit CGI script.	2243829.cif 2243829.hkl