Refining perovskite structures to pair distribution function data using collective Glazer modes as a basis

Refining perovskite structures to pair distribution function data using collective Glazer modes as a basis

Structural modelling of octahedral tilts in perovskites is typically carried out using the symmetry constraints of the resulting space group. In most cases, this introduces more degrees of freedom than those strictly necessary to describe only the octahedral tilts. It can therefore be a challenge to...

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Bibliographic Details
Main Authors: Sandra Helen Skjærvø, Martin A. Karlsen, Riccardo Comin, Simon J. L. Billinge
Format: Article
Language:English
Published: International Union of Crystallography 2022-09-01
Series:IUCrJ
Subjects:
inorganic materials
materials modelling
perovskites
structure refinement
pair distribution functions
octahedral rotations
geometric modelling
Online Access:http://scripts.iucr.org/cgi-bin/paper?S2052252522007680

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http://scripts.iucr.org/cgi-bin/paper?S2052252522007680

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