Crystallography Open Database

Information card for entry 4129214

Preview

Coordinates	4129214.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	In8 Ir2 S
Calculated formula	In8 Ir2 S
Title of publication	A new three-dimensional subsulfide Ir<sub>2</sub>In<sub>8</sub>S with Dirac semimetal behavior.
Authors of publication	Khoury, Jason F.; Rettie, Alexander J. E.; Khan, Mojammel A.; Ghimire, Nirmal J.; Robredo, Iñigo; Pfluger, Jonathan E.; Pal, Koushik; Wolverton, Christopher; Bergara, Aitor; Jiang, Jidong Samuel; Schoop, Leslie M.; Vergniory, Maia G.; Mitchell, J. F.; Chung, Duck Young; Kanatzidis, Mercouri G.
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
a	9.8937 ± 0.0016 Å
b	9.8937 ± 0.0016 Å
c	10.0991 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	988.6 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200.01 K
Number of distinct elements	3
Space group number	136
Hermann-Mauguin space group symbol	P 42/m n m
Hall space group symbol	-P 4n 2n
Residual factor for all reflections	0.0561
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.1325
Weighted residual factors for all reflections included in the refinement	0.1329
Goodness-of-fit parameter for all reflections included in the refinement	1.456
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
231177 (current)	2019-11-22	cif/ Adding structures of 4129214 via cif-deposit CGI script.	4129214.cif