Crystallography Open Database

Information card for entry 4000813

Preview

Coordinates	4000813.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	In2 S3
Calculated formula	In2 S3
SMILES	[In+3].[In+3].[S-2].[S-2].[S-2]
Title of publication	Crystal Chemistry and Electronic Structure of the Photovoltaic Buffer Layer, (In1-xAlx)2S3
Authors of publication	Lafond, A.; Rocquefelte, X.; Paris, M.; Guillot-Deudon, C.; Jouenne, V.
Journal of publication	Chemistry of Materials
Year of publication	2011
Journal volume	23
Journal issue	23
Pages of publication	5168
a	7.6205 ± 0.0002 Å
b	7.6205 ± 0.0002 Å
c	32.3603 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1879.23 ± 0.08 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	2
Space group number	141
Hermann-Mauguin space group symbol	I 41/a m d :2
Hall space group symbol	-I 4bd 2
Residual factor for all reflections	0.0325
Residual factor for significantly intense reflections	0.0229
Weighted residual factors for significantly intense reflections	0.068
Weighted residual factors for all reflections included in the refinement	0.0755
Goodness-of-fit parameter for significantly intense reflections	1.16
Goodness-of-fit parameter for all reflections included in the refinement	1.17
Diffraction radiation wavelength	0.71069 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.	4000813.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4000813.cif
34972	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 4000813 via cif-deposit CGI script.	4000813.cif