Crystallography Open Database

Information card for entry 4330808

Preview

Coordinates	4330808.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	P16 Se1.22 Si30 Te6.78
Calculated formula	P16 Se1.226 Si30 Te6.774
Title of publication	Homo- and Heterovalent Substitutions in the New Clathrates I Si30P16Te8-xSex and Si30+xP16-xTe8-xBrx: Synthesis, Crystal Structure, and Thermoelectric Properties
Authors of publication	Nikolay S. Abramchuk; Wilder Carrillo-Cabrera; Igor Veremchuk; Niels Oeschler; Andrei V. Olenev; Yurii Prots; Ulrich Burkhardt; Evgeny V. Dikarev; Yuri Grin; Andrei V. Shevelkov
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	11396 - 11405
a	9.9553 ± 0.0011 Å
b	9.9553 ± 0.0011 Å
c	9.9553 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	986.65 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	223
Hermann-Mauguin space group symbol	P m -3 n
Hall space group symbol	-P 4n 2 3
Residual factor for all reflections	0.014
Residual factor for significantly intense reflections	0.014
Weighted residual factors for significantly intense reflections	0.0361
Weighted residual factors for all reflections included in the refinement	0.0361
Goodness-of-fit parameter for all reflections included in the refinement	1.304
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
179411 (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 4/33/08.	4330808.cif
80266	2013-04-07	cif/ Adding structures of 4330808 via cif-deposit CGI script.	4330808.cif