Locating hydrogen positions in the autunite mineral metatorbernite [Cu(UO2)2(PO4)2·8H2O]: a combined approach using neutron powder diffraction and computational modelling

Locating hydrogen positions in the autunite mineral metatorbernite [Cu(UO2)2(PO4)2·8H2O]: a combined approach using neutron powder diffraction and computational modelling

Metatorbernite [Cu(UO2)2(PO4)2·8H2O] is a promising remediation material for environmental uranium contamination. Previous X-ray diffraction studies have been unable to definitively locate hydrogen positions within metatorbernite, which are key to determining the hydrogen-bond network that helps to...

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Bibliographic Details
Main Authors: Fiona M. MacIver-Jones, Polly Sutcliffe, Margaret C. Graham, Carole A. Morrison, Caroline A. Kirk
Format: Article
Language:English
Published: International Union of Crystallography 2021-11-01
Series:IUCrJ
Subjects:
neutron powder diffraction
computational modelling
hydrogen positions
metatorbernite
inorganic chemistry
airss
mineral stability
autunite
Online Access:http://scripts.iucr.org/cgi-bin/paper?S205225252100837X

Internet

http://scripts.iucr.org/cgi-bin/paper?S205225252100837X

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