Crystallography Open Database

Information card for entry 4002163

Preview

Coordinates	4002163.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Nb2 P Rb Se10
Calculated formula	Nb2 P Rb Se10
Title of publication	Semiconducting Properties and Phase-Matching Nonlinear Optical Response of the One-Dimensional Selenophosphates ANb2PSe10(A = K, Rb, and Cs)
Authors of publication	Syrigos, Jonathan C.; Clark, Daniel J.; Saouma, Felix O.; Clarke, Samantha M.; Fang, Lei; Jang, Joon I.; Kanatzidis, Mercouri G.
Journal of publication	Chemistry of Materials
Year of publication	2015
Journal volume	27
Journal issue	1
Pages of publication	255
a	7.381 ± 0.0015 Å
b	7.8359 ± 0.0016 Å
c	13.564 ± 0.003 Å
α	90°
β	106.75 ± 0.03°
γ	90°
Cell volume	751.2 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.06
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1067
Weighted residual factors for all reflections included in the refinement	0.1239
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
178377 (current)	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4002163.cif
130301	2015-02-03	cif/ Adding structures of 4002162, 4002163, 4002164 via cif-deposit CGI script.	4002163.cif