Materials Data on Ce4ThO8 by Materials Project
ThCe4O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.38–2.47 Å. There are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ce–O bond distances ranging from 2.31–2.51 Å. In the second Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ce–O bond distances ranging from 2.25–2.49 Å. In the third Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ce–O bond distances ranging from 2.25–2.49 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.52 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Ce3+ atoms to form a mixture of corner and edge-sharing OCe2Th2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Ce3+ atoms to form a mixture of corner and edge-sharing OCe2Th2 tetrahedra. In the third O2- site, O2- is bonded to four Ce3+ atoms to form OCe4 tetrahedra that share corners with sixteen OCe2Th2 tetrahedra and edges with two OCe4 tetrahedra. In the fourth O2- site, O2- is bonded to four Ce3+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the fifth O2- site, O2- is bonded to four Ce3+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the sixth O2- site, O2- is bonded to four Ce3+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the seventh O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Ce3+ atoms to form a mixture of corner and edge-sharing OCe2Th2 tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Ce3+ atoms to form OCe2Th2 tetrahedra that share corners with fourteen OCe4 tetrahedra and edges with five OCe2Th2 tetrahedra.