Crystallography Open Database

Information card for entry 7706794

Preview

Coordinates	7706794.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Cu3 P S4
Calculated formula	Cu3 P S4
Title of publication	A series of M<sub>3</sub>PS<sub>4</sub> (M = Ag, Cu and Ag/Cu) thiophosphates with diamond-like structures exhibiting large second harmonic generation responses and moderate ion conductivities.
Authors of publication	Yang, Ya; Zhang, Bingbing; Wu, Xiaowen; Wu, Kui
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	12
Pages of publication	4129 - 4132
a	7.2789 ± 0.0016 Å
b	6.3341 ± 0.0014 Å
c	6.0828 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	280.45 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	31
Hermann-Mauguin space group symbol	P m n 21
Hall space group symbol	P 2ac -2
Residual factor for all reflections	0.0147
Residual factor for significantly intense reflections	0.0144
Weighted residual factors for significantly intense reflections	0.0347
Weighted residual factors for all reflections included in the refinement	0.0349
Goodness-of-fit parameter for all reflections included in the refinement	0.954
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
263789 (current)	2021-04-05	cif/ Updating files of 7706792, 7706793, 7706794 Original log message: Adding full bibliography for 7706792--7706794.cif.	7706794.cif
262788	2021-03-06	cif/ Adding structures of 7706792, 7706793, 7706794 via cif-deposit CGI script.	7706794.cif