Materials Data on Ce4ThO10 by Materials Project

Abstract

ThCe4O10 is Fluorite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.41 Å) Th–O bond lengths. There are five inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.36–2.39 Å. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are three shorter (2.37 Å) and five longer (2.38 Å) Ce–O bond lengths. In the third Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.38 Å) Ce–O bond lengths. In the fourth Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.36–2.39 Å. In the fifth Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are one shorter (2.36 Å) and seven longer (2.38 Å) Ce–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the third O2- site, O2- is bonded to one Th4+ and three Ce4+ atoms to form a mixture of edge and corner-sharing OCe3Th tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Th4+ and two Ce4+ atoms to form OCe2Th2 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Th tetrahedra. In the fifth O2- site, O2- is bonded to four Ce4+ atoms to form OCe4 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Th tetrahedra. In the sixth O2- site, O2- is bonded to one Th4+ and three Ce4+ atoms to form OCe3Th tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Th tetrahedra. In the seventh O2- site, O2- is bonded to one Th4+ and three Ce4+ atoms to form OCe3Th tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Th tetrahedra. In the eighth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the ninth O2- site, O2- is bonded to one Th4+ and three Ce4+ atoms to form a mixture of edge and corner-sharing OCe3Th tetrahedra. In the tenth O2- site, O2- is bonded to two equivalent Th4+ and two Ce4+ atoms to form OCe2Th2 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Th tetrahedra.