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

Article Article scientifique Article Orthorhombic Mg₆Co₂H₁₁ a structure with 63 positional parameters solved ab initio and refined from joint synchrotron and neutron powder diffraction data eng 1993 author Cerny Radovan 28214 MaNEP DIP (MANSC) author Bonhomme François Robert 24601 author Yvon Klaus 25146 Administration de la faculté des sciences (SIAD) author Fischer P. author Zolliker Peter 68145 author Cox D.E. author Hewat A. 739-744 10.4028/www.scientific.net/MSF.133-136.739 0255-5476 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. Orthorhombic Joint synchrotron Neutron powder Diffraction data Dewey 500.2 33 Département de physique de la matière quantique 131 false Materials science forum 133-136 9166c30d-5ff1-4a71-927b-2652185d7d7c Article (Published version) Restricted Cerny_MSF_1993133739.pdf 618172 application/pdf 851dfab34003f3d243d45a805a28258c365334e4213e55ed9e99d876974d4098 restrictedAccess Faculté des sciences / Section de physique / Département de physique de la matière quantique

Title	Published in	Access level	OA Policy	Year	Views	Downloads

Orthorhombic Mg₆Co₂H₁₁ a structure with 63 positional parameters solved ab initio and refined from joint synchrotron and neutron powder diffraction data	Materials science forum			1993	121	0

Archive ouverte UNIGE

Zolliker, Peter