The characterisation of the "X'' crystal structure in the Stillinger- Weber potential

D Fijan and M Wilson, CHEMICAL PHYSICS LETTERS, 685, 316-321 (2017).

DOI: 10.1016/j.cplett.2017.07.083

A recently observed crystal structure is characterised by reference to the calculated diffraction patterns. The "X'' crystal is related to the beta-Sn crystal structure via an atom displacement and a reduction in symmetry from tetragonal to orthorhombic. A further crystal polymorph is identified which retains the tetragonal symmetry of the beta-Sn structure but involves a related atom displacement. The unit cells and space groups are reported. The two crystals are labelled as o-X and t-X respectively. The transformation mechanisms from the beta-Sn crystal structure to the two structures are identified. No routes to these crystals from other polymorphs are found. (C) 2017 The Authors. Published by Elsevier B.V.

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