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Negative hydration expansion in ZrW2O8: microscopic mechanism, spaghetti dynamics, and negative thermal expansion

Abstract:

We use a combination of x-ray diffraction, total scattering, and quantum mechanical calculations to determine the mechanism responsible for hydration-driven contraction in ZrW2O8. The inclusion of H2O molecules within the ZrW2O8 network drives the concerted formation of new W─O bonds to give onedimensional ð─W─O─Þn strings. The topology of the ZrW2O8 network is such that there is no unique choice for the string trajectories: the same local changes in coordination can propagate with a large nu...

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Publication status:
Published
Peer review status:
Peer reviewed
Version:
Accepted Manuscript

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Publisher copy:
10.1103/PhysRevLett.120.265501

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Institution:
University of Oxford
Division:
MPLS Division
Department:
Chemistry; Inorganic Chemistry
Role:
Author
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Funding agency for:
Maffettone, PM
CNRS/ Oxford collaboration grant More from this funder
Publisher:
American Physical Society Publisher's website
Journal:
Physical Review Letters Journal website
Volume:
120
Issue:
26
Pages:
Article: 265501
Publication date:
2018-06-29
Acceptance date:
2018-06-07
DOI:
EISSN:
1079-7114
ISSN:
0031-9007
Pubs id:
pubs:884848
URN:
uri:d2d7e836-4054-43d4-8284-18a62591a36b
UUID:
uuid:d2d7e836-4054-43d4-8284-18a62591a36b
Local pid:
pubs:884848

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