Crystallography Open Database

Information card for entry 1551106

Preview

Coordinates	1551106.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	D K3 O8 S2
Calculated formula	D K3 O8 S2
SMILES	[O-]S(=O)(=O)O[2H].[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	9.7776 ± 0.001 Å
b	5.681 ± 0.001 Å
c	14.7008 ± 0.001 Å
α	90°
β	103.051 ± 0.01°
γ	90°
Cell volume	795.49 ± 0.17 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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	0.0192
Residual factor for significantly intense reflections	0.0176
Weighted residual factors for all reflections	0.0206
Weighted residual factors for significantly intense reflections	0.02
Weighted residual factors for all reflections included in the refinement	0.02
Goodness-of-fit parameter for all reflections included in the refinement	1.0636
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	1551106.cif
215442	2019-05-23	cif/ Adding structures of 1551106 via cif-deposit CGI script.	1551106.cif