Materials Data on TbCeO4 by Materials Project

Abstract

TbCeO4 is Fluorite-derived structured and crystallizes in the cubic P2_13 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 2.35–2.42 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 2.36–2.41 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 2.32–2.38 Å. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are five shorter (2.35 Å) and three longer (2.36 Å) Ce–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form a mixture of corner and edge-sharing OTb2Ce2 tetrahedra. In the second O2- site, O2- is bonded to two Tb4+ and two Ce4+ atoms to form a mixture of corner and edge-sharing OTb2Ce2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Tb4+ and two equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OTb2Ce2 tetrahedra. In the fourth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the fifth O2- site, O2- is bonded to four Tb4+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Tb4+ and two equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OTb2Ce2 tetrahedra. In the seventh O2- site, O2- is bonded to four Tb4+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the eighth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra.