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

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Bernert,  Thomas
Research Group Weidenthaler, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Krech,  Daniel
Research Department Schüth, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Felderhoff,  Michael
Research Department Schüth, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Weidenthaler,  Claudia
Research Group Weidenthaler, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Citation

Bernert, T., Krech, D., Kockelmann, W., Felderhoff, M., Frankcombe, T. J., & Weidenthaler, C. (2015). Crystal Structure Relation between Tetragonal and Orthorhombic CsAlD4: DFT and Time-of-Flight Neutron Powder Diffraction Studies. European Journal of Inorganic Chemistry, 2015(33), 5545-5550. doi:10.1002/ejic.201500841.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0029-24F3-C
Abstract
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 /41/amd as potential minimum structure, while from neutron diffraction studies of CsAlD4 best refinement is obtained for a disordered structure in the space group /41/a, with a = 5.67231(9) Å, c = 14.2823(5) Å. While the caesium atoms are located on the Wyckoff position 4b and aluminium at Wyckoff position 4a, there are two distinct deuterium positions at the Wyckoff position 16f with occupancies of 50 % each. From this structure, the previously reported phase transition between the orthorhombic and tetragonal polymorphs could be explained.