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Crystal Structure Relation between Tetragonal and Orthorhombic CsAlD4: DFT and Time-of-Flight Neutron Powder Diffraction Studies

Bernert, Thomas; Krech, Daniel; Kockelmann, Winfried; Felderhoff, Michael; Frankcombe, Terry; Weidenthaler, Claudia


The crystal structures of orthorhombic and tetragonal CsAlD4 were refined from time-of-flight neutron powder diffraction data starting from atomic positions predicted from DFT calculations. The earlier proposed crystal structure of orthorhombic CsAlH4 is confirmed. For tetragonal CsAlH4, DFT calculations predicted a crystal structure in I41/amd as potential minimum structure, while from neutron diffraction studies of CsAlD4 best refinement is obtained for a disordered structure in the space...[Show more]

CollectionsANU Research Publications
Date published: 2015
Type: Journal article
Source: European Journal of Inorganic Chemistry
DOI: 10.1002/ejic.201500841


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