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Hunting for hydrogen: random structure searching and prediction of NMR parameters of hydrous wadsleyite

Moran, Robert F.; McKay, David; Pickard, Chris J.; Berry, Andrew J.; Griffin, John M.; Ashbrook, Sharon E.


The structural chemistry of materials containing low levels of nonstoichiometric hydrogen is difficult to determine, and producing structural models is challenging where hydrogen has no fixed crystallographic site. Here we demonstrate a computational approach employing ab initio random structure searching (AIRSS) to generate a series of candidate structures for hydrous wadsleyite (β-Mg₂SiO₄ with 1.6 wt% H₂O), a high-pressure mineral proposed as a repository for water in the Earth's transition...[Show more]

CollectionsANU Research Publications
Date published: 2016
Type: Journal article
Source: Physical Chemistry Chemical Physics
DOI: 10.1039/C6CP01529H
Access Rights: Open Access


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