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The characterisation of the “X” crystal structure in the Stillinger-Weber potential

Abstract:

A recently observed crystal structure is characterised by reference to the calculated diffraction patterns. The “X” crystal is related to the β-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 β-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 respectivel...

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Publication status:
Published
Peer review status:
Peer reviewed
Version:
Publisher's version

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Publisher copy:
10.1016/j.cplett.2017.07.083

Authors


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Department:
Oxford, MPLS, Chemistry, Physical & Theoretical Chem
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Department:
Brasenose College
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Funding agency for:
Fijan, D
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Grant:
Centre for Doctoral training, Theory and Modelling in Chemical Sciences, under grant EP/L015722/1
Publisher:
Elsevier Publisher's website
Journal:
Chemical Physics Letters Journal website
Volume:
685
Pages:
316-321
Publication date:
2017-07-31
Acceptance date:
2017-07-30
DOI:
ISSN:
0009-2614
Pubs id:
pubs:710023
URN:
uri:f0f2c13c-6622-46f2-92de-95343da86b1a
UUID:
uuid:f0f2c13c-6622-46f2-92de-95343da86b1a
Local pid:
pubs:710023

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