TY  - JOUR
AU  - Murphy, Gabriel L.
AU  - Kennedy, Brendan J.
AU  - Kimpton, Justin A.
AU  - Gu, Qinfen
AU  - Johannessen, Bernt
AU  - Beridze, George
AU  - Kowalski, Piotr
AU  - Bosbach, Dirk
AU  - Avdeev, Maxim
AU  - Zhang, Zhaoming
TI  - Nonstoichiometry in Strontium Uranium Oxide: Understanding the Rhombohedral–Orthorhombic Transition in SrUO$_{4}$
JO  - Inorganic chemistry
VL  - 55
IS  - 18
SN  - 1520-510X
CY  - Washington, DC
PB  - American Chemical Society
M1  - FZJ-2016-04519
SP  - 9329–9334
PY  - 2016
AB  - In situ neutron and synchrotron X-ray diffraction studies demonstrate that SrUO4 acts as an oxygen transfer agent, forming oxygen vacancies under both oxidizing and reducing conditions. Two polymorphs of SrUO4 are stable at room temperature, and the transformation between these is observed to be associated with thermally regulated diffusion of oxygen ions, with partial reduction of the U6+ playing a role in both the formation of oxygen deficient α-SrUO4−δ and its subsequent transformation to stoichiometric β-SrUO4. This is supported by ab initio calculations using density functional theory calculations. The oxygen vacancies play a critical role in the first order transition that SrUO4 undergoes near 830 °C. The changes in the oxidation states and U geometry associated with the structural phase transition have been characterized using X-ray absorption spectroscopy, synchrotron X-ray diffraction, and neutron diffraction.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000383733100025
C6  - pmid:27571285
DO  - DOI:10.1021/acs.inorgchem.6b01391
UR  - https://juser.fz-juelich.de/record/817927
ER  -