Materials Data on Ce4ThO9 by Materials Project

Abstract

ThCe4O9 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.35 Å) and four longer (2.55 Å) Th–O bond lengths. Ce+3.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.31–2.44 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ce+3.50+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded to one Th4+ and three equivalent Ce+3.50+ atoms to form a mixture of edge and corner-sharing OCe3Th tetrahedra. In the third O2- site, O2- is bonded to one Th4+ and three equivalent Ce+3.50+ atoms to form distorted OCe3Th tetrahedra that share corners with fifteen OCe4 tetrahedra and edges with five equivalent OCe3Th tetrahedra.