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Local structure and dynamics in MPt(CN)6 Prussian blue analogues

Abstract:

We use a combination of X-ray pair distribution function (PDF) measurements, lattice dynamical calculations, and ab initio density functional theory (DFT) calculations to study local structure and dynamics in various MPt(CN)6 Prussian blue analogues. In order to link directly the local distortions captured by the PDF with the lattice dynamics of this family, we develop and apply a new ‘interaction-space’ PDF refinement approach. This approach yields effective harmonic force constants, from wh...

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Publication status:
Published
Peer review status:
Peer reviewed

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Publisher copy:
10.1021/acs.chemmater.4c01013

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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Inorganic Chemistry
Role:
Author
More by this author
Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Inorganic Chemistry
Role:
Author
More by this author
Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Inorganic Chemistry
Role:
Author
ORCID:
0000-0002-7142-8886
More by this author
Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Inorganic Chemistry
Role:
Author
More by this author
Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Inorganic Chemistry
Oxford college:
St Anne's College
Role:
Author
ORCID:
0000-0001-9231-3749
More from this funder
Name:
European Research Council
Grant:
788144
Publisher:
American Chemical Society
Journal:
Chemistry of Materials More from this journal
Volume:
36
Issue:
11
Pages:
5796–5804
Publication date:
2024-05-30
Acceptance date:
2024-05-16
DOI:
EISSN:
1520-5002
ISSN:
0897-4756
Language:
English
Pubs id:
1997775
Local pid:
pubs:1997775
Deposit date:
2024-05-21

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