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Scientific article
English

Orthorhombic Mg₆Co₂H₁₁ a structure with 63 positional parameters solved ab initio and refined from joint synchrotron and neutron powder diffraction data

Published inMaterials science forum, vol. 133-136, p. 739-744
Publication date1993
Abstract

The structure of Mg6C02H11 was solved ab initio from five powder diffraction data sets: Synchrotron data, λ=1.6095, 1.6195 and 1.6295 Å, neutron data, λ=1.7070 Å and neutron data λ=1.5939 Å. The average structure of the metal atoms was solved in space group Cmcm by Patterson and Fourier synthesis. The superstructure with four times greater cell was solved in space group Pnma (cell parameters of deuteride: a = 8.1000(2) Å, b = 10.0643(2) Å, c = 18.5664( 4) Å, Z = 8). The occupancies of the possible deuterium sites were found from the neutron data by Rietveld refinement. The final refinement was done simultaneously on 3 data sets. The joint refinement of 102 parameters, with 63 positional and 13 isotropic temperature parameters converged to the following values of agreement indices: Rp = 12 %, RB = 9 %, S = 1.01.

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Keywords
  • Orthorhombic
  • Joint synchrotron
  • Neutron powder
  • Diffraction data
Citation (ISO format)
CERNY, Radovan et al. Orthorhombic Mg₆Co₂H₁₁ a structure with 63 positional parameters solved ab initio and refined from joint synchrotron and neutron powder diffraction data. In: Materials science forum, 1993, vol. 133-136, p. 739–744. doi: 10.4028/www.scientific.net/MSF.133-136.739
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ISSN of the journal0255-5476
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