Crystal Structure Relation between Tetragonal and Orthorhombic CsAlD4: DFT and Time-of-Flight Neutron Powder Diffraction Studies
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]
|Collections||ANU Research Publications|
|Source:||European Journal of Inorganic Chemistry|
|01_Bernert_Crystal_Structure_Relation_2015.pdf||610.99 kB||Adobe PDF||Request a copy|
Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.