Crystallography Open Database

Information card for entry 4000818

Preview

Coordinates	4000818.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Hg3 Se4 Tl2
Calculated formula	Hg3 Se4 Tl2
Title of publication	Tl2Hg3Q4(Q = S, Se, and Te): High-Density, Wide-Band-Gap Semiconductors
Authors of publication	Johnsen, Simon; Peter, Sebastian C.; Nguyen, Sandy L.; Song, Jung-Hwan; Jin, Hosub; Freeman, Arthur J.; Kanatzidis, Mercouri G.
Journal of publication	Chemistry of Materials
Year of publication	2011
Journal volume	23
Journal issue	19
Pages of publication	4375
a	11.977 ± 0.002 Å
b	6.9264 ± 0.0014 Å
c	13.203 ± 0.003 Å
α	90°
β	116.36 ± 0.03°
γ	90°
Cell volume	981.4 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0705
Residual factor for significantly intense reflections	0.0589
Weighted residual factors for significantly intense reflections	0.1307
Weighted residual factors for all reflections included in the refinement	0.1358
Goodness-of-fit parameter for all reflections included in the refinement	1.179
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.	4000818.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4000818.cif
34976	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 4000817, 4000818, 4000819 via cif-deposit CGI script.	4000818.cif