Crystallography Open Database

Information card for entry 1570282

Preview

Coordinates	1570282.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Cl F6 Na21 O28 S7
Calculated formula	Cl F6 Na21 O28 S7
SMILES	[F-].[Na+].[F-].[Na+].[Na+].O=S(=O)([O-])[O-].[Na+].O=S(=O)([O-])[O-].S(=O)(=O)([O-])[O-].[Cl-].[Na+].[Na+].[O-]S(=O)(=O)[O-].[Na+].[Na+].[F-].[F-].[Na+].[F-].[Na+].[F-].[Na+].[Na+].O=S(=O)([O-])[O-].[Na+].[Na+].S(=O)(=O)([O-])[O-].S(=O)(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
Title of publication	Galeite, Na15(SO4)5ClF4, and Schairerite, Na21(SO4)7ClF6: Phase Transitions, Thermal Expansion and Thermal Stability
Authors of publication	Avdontceva, Margarita S.; Zolotarev, Andrey A.; Shablinskii, Andrey P.; Bocharov, Vladimir N.; Kasatkin, Anatoly V.; Krivovichev, Sergey V.
Journal of publication	Symmetry
Year of publication	2023
Journal volume	15
Journal issue	10
Pages of publication	1871
a	12.1859 ± 0.0003 Å
b	12.1859 ± 0.0003 Å
c	19.308 ± 0.0006 Å
α	90°
β	90°
γ	120°
Cell volume	2483.04 ± 0.12 Å³
Cell temperature	300.1 ± 0.6 K
Ambient diffraction temperature	300.1 ± 0.6 K
Number of distinct elements	5
Space group number	157
Hermann-Mauguin space group symbol	P 3 1 m
Hall space group symbol	P 3 -2
Residual factor for all reflections	0.0434
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0954
Weighted residual factors for all reflections included in the refinement	0.1017
Goodness-of-fit parameter for all reflections included in the refinement	1.009
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
287466 (current)	2023-11-07	cif/ Adding structures of 1570282 via cif-deposit CGI script.	1570282.cif