Analysis of oxygen shell splitting in hydrothermally grown single crystal ThO 2 (200)

• Published in: Physica status solidi. PSS-RRL. Rapid research letters Vol. 9; no. 11; pp. 668 - 672
• Main Authors: Kelly, T. D., Petrosky, J. C., McClory, J. W., Mann, J. M., Kolis, J. W.
• Format: Journal Article
• Language: English
• Published: 01-11-2015
• ISSN: 1862-6254; 1862-6270
• DOI: 10.1002/pssr.201510235

Single crystals of ThO
2
have been synthesized using hydrothermal growth and studied using the X‐ray absorption fine structure (XAFS) technique. The extended X‐ray absorption fine structure (EXAFS) has been extracted from the XAFS and analyzed using a novel, computational Latin hypercube sampling method. The methodology not only confirms the expected space group and crystal structure, it also identifies the origin of a previously reported split O shell. Since EXAFS is a local order analysis technique, the O shell splitting is identified as an O atom occupying an interstitial site. This result is significant for examining O
2–
transport in a ThO
2
matrix and corroborating research indicating partial Th 5f occupancy that is similar to hyper‐stoichiometric UO
2+
x
compounds. (© 2015 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim)