Crystallography Open Database

Information card for entry 1551108

Preview

Coordinates	1551108.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	H K3 O8 S2
Calculated formula	H K3 O8 S2
SMILES	[O-]S(=O)(=O)O.[O-]S(=O)(=O)[O-].[K+].[K+].[K+]
Title of publication	Neutron scattering studies of K3H(SO4)2 and K3D(SO4)2 : Infinite square-wells and quantum phase transition
Authors of publication	Francois Fillaux; Alain Cousson
Journal of publication	Journal of Chemical Physics
Year of publication	2012
Journal volume	137
Pages of publication	074504
a	9.7038 ± 0.001 Å
b	5.6385 ± 0.001 Å
c	14.5256 ± 0.001 Å
α	90°
β	102.953 ± 0.01°
γ	90°
Cell volume	774.54 ± 0.17 Å³
Cell temperature	5 K
Ambient diffraction temperature	5 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	A 1 2/a 1
Hall space group symbol	-A 2ya
Residual factor for all reflections	0.037
Residual factor for significantly intense reflections	0.0273
Weighted residual factors for all reflections	0.0237
Weighted residual factors for significantly intense reflections	0.0234
Weighted residual factors for all reflections included in the refinement	0.0234
Goodness-of-fit parameter for all reflections included in the refinement	1.101
Diffraction radiation wavelength	0.8308 Å
Diffraction radiation type	neutron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
275856 (current)	2022-06-07	cif/1: Fixing Z values and formulae	1551108.cif
215444	2019-05-23	cif/ Adding structures of 1551108 via cif-deposit CGI script.	1551108.cif