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Information card for entry 4328533
Preview
| Coordinates | 4328533.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | Mo7.68 Ni5.58 Re16.74 |
|---|---|
| Calculated formula | Mo7.66 Ni5.5 Re16.84 |
| 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 | 9.3393 ± 0.0002 Å |
| b | 9.3393 ± 0.0002 Å |
| c | 4.90719 ± 0.00013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 428.017 ± 0.017 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 | 3.4121 |
| 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 Fobs | No |
| 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. |
4328533.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. |
4328533.cif |
| 77511 | 2013-03-28 | cif/ Adding structures of 4328533 via cif-deposit CGI script. |
4328533.cif |
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Users of the data should acknowledge the original authors of the
structural data.