Information card for entry 4328534

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 ų
• 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 Fobs: No