Materials Data on TbCeO4 by Materials Project

Abstract

TbCeO4 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.36–2.38 Å. In the second Tb4+ site, Tb4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.35–2.38 Å. There are two 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 2.34–2.41 Å. In the second 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 2.34–2.40 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Tb4+ and one Ce4+ atom to form a mixture of corner and edge-sharing OTb3Ce tetrahedra. In the second O2- site, O2- is bonded to three Tb4+ and one Ce4+ atom to form a mixture of corner and edge-sharing OTb3Ce tetrahedra. In the third O2- site, O2- is bonded to one Tb4+ and three Ce4+ atoms to form OTbCe3 tetrahedra that share corners with sixteen OTb3Ce tetrahedra and edges with six OTbCe3 tetrahedra. In the fourth O2- site, O2- is bonded to one Tb4+ and three Ce4+ atoms to form OTbCe3 tetrahedra that share corners with sixteen OTb3Ce tetrahedra and edges with six OTbCe3 tetrahedra. In the fifth O2- site, O2- is bonded to one Tb4+ and three Ce4+ atoms to form OTbCe3 tetrahedra that share corners with sixteen OTb3Ce tetrahedra and edges with six OTbCe3 tetrahedra. In the sixth O2- site, O2- is bonded to one Tb4+ and three Ce4+ atoms to form OTbCe3 tetrahedra that share corners with sixteen OTb3Ce tetrahedra and edges with six OTbCe3 tetrahedra. In the seventh O2- site, O2- is bonded to three Tb4+ and one Ce4+ atom to form OTb3Ce tetrahedra that share corners with sixteen OTb3Ce tetrahedra and edges with six OTbCe3 tetrahedra. In the eighth O2- site, O2- is bonded to three Tb4+ and one Ce4+ atom to form OTb3Ce tetrahedra that share corners with sixteen OTb3Ce tetrahedra and edges with six OTbCe3 tetrahedra.