Crystallography Open Database

Information card for entry 2311741

Preview

Coordinates	2311741.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	H K2.91 N0.09 O8 S2
Calculated formula	H2 K5.82 N0.18 O16 S4
Title of publication	Effect of cationic substitution on the double-well hydrogen-bond potential in [K<sub>1-x</sub>(NH<sub>4</sub>)<sub>x</sub>]<sub>3</sub>H(SO<sub>4</sub>)<sub>2</sub> proton conductors: a single-crystal neutron diffraction study.
Authors of publication	Choudhury, R. R.; Chitra, R.; Selezneva, E. V.; Makarova, I. P.
Journal of publication	Acta crystallographica Section B, Structural science, crystal engineering and materials
Year of publication	2017
Journal volume	73
Journal issue	Pt 5
Pages of publication	863 - 867
a	14.692 ± 0.002 Å
b	5.681 ± 0.001 Å
c	9.776 ± 0.001 Å
α	90°
β	102.99 ± 0.01°
γ	90°
Cell volume	795.1 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.2401
Residual factor for significantly intense reflections	0.1391
Weighted residual factors for significantly intense reflections	0.3037
Weighted residual factors for all reflections included in the refinement	0.3868
Goodness-of-fit parameter for all reflections included in the refinement	1.104
Diffraction radiation wavelength	0.996 Å
Diffraction radiation type	neutron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
246099 (current)	2019-12-26	cif/ Adding structures of 2311741 via cif-deposit CGI script.	2311741.cif