Materials Data on Ce3SnO8 by Materials Project

Abstract

Ce3SnO8 is Fluorite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. 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 2.34–2.40 Å. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.34 Å) and two longer (2.40 Å) Ce–O bond lengths. Sn4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.20 Å) and six longer (2.30 Å) Sn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Ce4+ and one Sn4+ atom to form OCe3Sn tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCeSn3 tetrahedra. In the third O2- site, O2- is bonded to one Ce4+ and three equivalent Sn4+ atoms to form OCeSn3 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Sn tetrahedra. In the fourth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra.