Crystallography Open Database

Information card for entry 4333826

Preview

Coordinates	4333826.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Pb2 S25 Ti7 Tl18
Calculated formula	Pb2 S25 Ti7 Tl18
Title of publication	New Quaternary Chalcogenides, Tl18Pb2M7Q25 (M= Ti, Zr, and Hf;Q= S and Se): Crystal Structure, Electronic Structure, and Electrical Transport Properties
Authors of publication	Cheriyedath Raj Sankar; Anna Becker; Abdeljalil Assoud; Holger Kleinke
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	1895 - 1900
a	17.0952 ± 0.0006 Å
b	17.0952 ± 0.0006 Å
c	17.0952 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	4996 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	205
Hermann-Mauguin space group symbol	P a -3
Hall space group symbol	-P 2ac 2ab 3
Residual factor for all reflections	0.0522
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.059
Weighted residual factors for all reflections included in the refinement	0.0646
Goodness-of-fit parameter for all reflections included in the refinement	1.111
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
179441 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/38.	4333826.cif
99634	2014-02-03	cif/ Adding structures of 4333826 via cif-deposit CGI script.	4333826.cif