Crystallography Open Database

Information card for entry 1557132

Preview

Coordinates	1557132.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	In8 Ir1.5 S5.25
Calculated formula	In8 Ir1.5 S5.25
Title of publication	Ir6In32S21, a polar, metal-rich semiconducting subchalcogenide
Authors of publication	Khoury, Jason F.; He, Jiangang; Pfluger, Jonathan E.; Hadar, Ido; Balasubramanian, Mahalingam; Stoumpos, Constantinos C.; Zu, Rui; Gopalan, Venkatraman; Wolverton, Chris; Kanatzidis, Mercouri G.
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	3
Pages of publication	870 - 878
a	13.9378 ± 0.0012 Å
b	13.9378 ± 0.0012 Å
c	8.2316 ± 0.0008 Å
α	90°
β	90°
γ	120°
Cell volume	1384.9 ± 0.2 Å³
Cell temperature	299 ± 2 K
Ambient diffraction temperature	298.94 K
Number of distinct elements	3
Space group number	157
Hermann-Mauguin space group symbol	P 3 1 m
Hall space group symbol	P 3 -2
Residual factor for all reflections	0.0278
Residual factor for significantly intense reflections	0.0258
Weighted residual factors for significantly intense reflections	0.0691
Weighted residual factors for all reflections included in the refinement	0.0704
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
257422 (current)	2020-10-06	cif/ Updating files of 1557132 Original log message: Adding full bibliography for 1557132.cif.	1557132.cif
247107	2020-01-23	cif/ Adding structures of 1557132 via cif-deposit CGI script.	1557132.cif