Crystallography Open Database

Information card for entry 4131436

Preview

Coordinates	4131436.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Cs2 P2 Se6 Sn
Calculated formula	Cs2 P2 Se6 Sn
Title of publication	Panoramic Synthesis as an Effective Materials Discovery Tool: The System Cs/Sn/P/Se as a Test Case.
Authors of publication	Haynes, Alyssa S.; Stoumpos, Constantinos C.; Chen, Haijie; Chica, Daniel; Kanatzidis, Mercouri G.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	31
Pages of publication	10814 - 10821
a	10.2296 ± 0.0014 Å
b	12.9904 ± 0.0011 Å
c	10.9495 ± 0.0015 Å
α	90°
β	94.529 ± 0.011°
γ	90°
Cell volume	1450.5 ± 0.3 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0973
Residual factor for significantly intense reflections	0.0691
Weighted residual factors for significantly intense reflections	0.1456
Weighted residual factors for all reflections included in the refinement	0.1488
Goodness-of-fit parameter for significantly intense reflections	3.71
Goodness-of-fit parameter for all reflections included in the refinement	3.17
Diffraction radiation probe	x-ray
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
241635 (current)	2019-11-25	cif/ Adding structures of 4131435, 4131436, 4131437 via cif-deposit CGI script.	4131436.cif