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Issue 66, 2020
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Targeting complex plutonium oxides by combining crystal chemical reasoning with density-functional theory calculations: the quaternary plutonium oxide Cs2PuSi6O15

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Abstract

The stability of the novel Pu(IV) silicate, Cs2PuSi6O15, was predicted from a combination of crystal chemical reasoning and DFT calculations and confirmed by its synthesis via flux crystal growth. Formation enthalpies of the A2MSi6O15 (A = Na–Cs; M = Ce, Th, U–Pu) compositional family were calculated and indicated the Cs-containing phases should preferentially form in the Cmc21 structure type, consistent with previous experimental findings and the novel phases produced in this work, Cs2PuSi6O15 and Cs2CeSi6O15. The formation enthalpies of a second set of compositions, A2MSi3O9, were also calculated and a comparison between the two compositional families correctly predicted A2MSi6O15 to be on average more stable than A2MSi3O9.

Graphical abstract: Targeting complex plutonium oxides by combining crystal chemical reasoning with density-functional theory calculations: the quaternary plutonium oxide Cs2PuSi6O15

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Supplementary files

Article information


Submitted
13 Apr 2020
Accepted
09 Jul 2020
First published
13 Jul 2020

Chem. Commun., 2020,56, 9501-9504
Article type
Communication

Targeting complex plutonium oxides by combining crystal chemical reasoning with density-functional theory calculations: the quaternary plutonium oxide Cs2PuSi6O15

K. A. Pace, V. V. Klepov, M. S. Christian, G. Morrison, T. K. Deason, C. Kutahyali Aslani, T. M. Besmann, D. P. Diprete, J. W. Amoroso and H. zur Loye, Chem. Commun., 2020, 56, 9501
DOI: 10.1039/D0CC02674C

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