Materials Data on CeTh2O6 by Materials Project
Th2CeO6 is Fluorite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.41–2.44 Å. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.41–2.44 Å. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.38–2.40 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Th4+ and one Ce4+ atom to form a mixture of corner and edge-sharing OCeTh3 tetrahedra. In the second O2- site, O2- is bonded to two Th4+ and two equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OCe2Th2 tetrahedra. In the third O2- site, O2- is bonded to three Th4+ and one Ce4+ atom to form a mixture of corner and edge-sharing OCeTh3 tetrahedra. In the fourth O2- site, O2- is bonded to three Th4+ and one Ce4+ atom to form a mixture of corner and edge-sharing OCeTh3 tetrahedra. In the fifth O2- site, O2- is bonded to two Th4+ and two equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OCe2Th2 tetrahedra. In the sixth O2- site, O2- is bonded to three Th4+ and one Ce4+ atom to form a mixture of corner and edge-sharing OCeTh3 tetrahedra.