Crystallography Open Database

Information card for entry 4328534

Preview

Coordinates	4328534.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Mo15.6 Ni5.7 Re8.7
Calculated formula	Mo15.56 Ni5.72 Re8.72
Title of publication	Comparison of the Site Occupancies Determined by Combined Rietveld Refinement and Density Functional Theory Calculations: Example of the Ternary Mo-Ni-Re σ Phase
Authors of publication	Khurram Yaqoob; Jean-Claude Crivello; Jean-Marc Joubert
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	3071 - 3078
a	9.4018 ± 0.0003 Å
b	9.4018 ± 0.0003 Å
c	4.91336 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	434.31 ± 0.03 Å³
Cell temperature	300 K
Ambient diffraction temperature	300 K
Number of distinct elements	3
Space group number	136
Hermann-Mauguin space group symbol	P 42/m n m
Hall space group symbol	-P 4n 2n
Residual factor R(I) for significantly intense reflections	2.7651
Method of determination	powder diffraction
Diffraction radiation probe	neutron
Diffraction radiation wavelength	1.2253 Å
Diffraction radiation type	ConstantWavelengthNeutronDiffraction
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179388 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/85.	4328534.cif
106285	2014-03-15	cod/ (saulius@kolibris) Adding the '_diffrn_radiation_probe neutron' data item to those COD CIFs that declared neuron radiation in their _diffrn_radiation_type data field, and did not have a _diffrn_radiation_probe item yet: codsql 'select file from data where radiation is null and radType like "%neutron%"' -NB \ \| codid2file \ \| xargs -i sh -c 'test -f {} && ( set -x; echo _diffrn_radiation_probe neutron >> {} )' Two files that had no newlines at the end were fixed manually.	4328534.cif
77512	2013-03-28	cif/ Adding structures of 4328534 via cif-deposit CGI script.	4328534.cif