Local Structure and Dynamics in Framework Materials

Lead Research Organisation: University of Oxford
Department Name: Oxford Chemistry

Abstract

To a large extent, crystallography has trained us to think of the structure of materials in terms of a set of atoms repeated according to a crystallographic unit cell. However, it is often the local deviations from this average, repeating structure that are most strongly implicated in a range of interesting and useful physical phenomena. For example, transverse vibrational motion gives rise to negative thermal expansion in particular framework materials, correlated ferroelectric displacements produce polar nano-regions in relaxor ferroelectrics, and magnetic structure transitions in metal oxides develop from localised spin ordering within the spin-disordered (paramagnetic) matrix of high-temperature phases.As such, the development of techniques capable of probing this local structure and the advancement of our understanding of the relationship between local structure and function are key problems in the physical sciences.The general aim of this proposal is to use a combination of computational and experimental techniques to study how local variations in average structure can produce interesting physical behaviour, with particular emphasis on the physical properties of framework materials: colossal magnetoresistance perovskites, superconducting cuprates, negative thermal expansion materials, magnetic phases (three-dimensionally ordered, low-dimensional systems and spin-liquids) and ultra-flexible framework structures.

Publications

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Beake EO (2013) Flexibility of zeolitic imidazolate framework structures studied by neutron total scattering and the reverse Monte Carlo method. in Journal of physics. Condensed matter : an Institute of Physics journal

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Bennett TD (2010) Structure and properties of an amorphous metal-organic framework. in Physical review letters

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Bennett TD (2011) Thermal amorphization of zeolitic imidazolate frameworks. in Angewandte Chemie (International ed. in English)

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Boström H (2018) Recipes for improper ferroelectricity in molecular perovskites in Nature Communications

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Cai B (2011) Spatial uniformity as a principle for determination of atomistic structural models in Modelling and Simulation in Materials Science and Engineering

 
Description We have established a number of clear links between the properties of functional materials and their local atomic-scale structure.
Exploitation Route Our results may eventually impact the design of key functional materials, such as thermoelectrics for waste heat recovery and magnetic materials for data storage.
Sectors Chemicals,Electronics,Energy

 
Description Our findings are now being used by Pharmaceutical companies to improve the shelf-life of a range of preparations.
First Year Of Impact 2016
Sector Pharmaceuticals and Medical Biotechnology
Impact Types Societal

 
Description Leverhulme Trust Research Grant
Amount £223,543 (GBP)
Funding ID RPG-2015-292 
Organisation The Leverhulme Trust 
Sector Charity/Non Profit
Country United Kingdom
Start 10/2015 
End 01/2019
 
Title SPINVERT 
Description Magnetic structure refinement for paramagnets 
Type Of Technology Software 
Year Produced 2013 
Impact Transformative analysis of magnetic diffuse scattering from international beamlines, including WISH at ISIS, DNS at Jülich, and D7 at the ILL 
URL http://spinvert.chem.ox.ac.uk/