Crystallography Open Database

Information card for entry 4330807

Preview

Coordinates	4330807.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	P16 Se1.24 Si30 Te6.76
Calculated formula	P16 Se1.244 Si30 Te6.756
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	9.9728 ± 0.0011 Å
b	9.9728 ± 0.0011 Å
c	9.9728 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	991.86 ± 0.19 Å³
Cell temperature	243 K
Ambient diffraction temperature	243 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	0.0139
Residual factor for significantly intense reflections	0.0134
Weighted residual factors for significantly intense reflections	0.0341
Weighted residual factors for all reflections included in the refinement	0.0368
Goodness-of-fit parameter for all reflections included in the refinement	1.278
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.	4330807.cif
80265	2013-04-07	cif/ Adding structures of 4330807 via cif-deposit CGI script.	4330807.cif