Materials Data on Ce2O3 by Materials Project

Abstract

Ce2O3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.76 Å. In the second Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.79 Å. In the third Ce3+ site, Ce3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing CeO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ce–O bond distances ranging from 2.29–2.59 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ce3+ atoms to form distorted OCe4 trigonal pyramids that share a cornercorner with one OCe6 octahedra, corners with two equivalent OCe5 square pyramids, corners with nine OCe4 tetrahedra, corners with two equivalent OCe4 trigonal pyramids, edges with three equivalent OCe5 square pyramids, and edges with two equivalent OCe4 trigonal pyramids. The corner-sharing octahedral tilt angles are 34°. In the second O2- site, O2- is bonded to five Ce3+ atoms to form distorted OCe5 square pyramids that share corners with seven OCe4 tetrahedra, corners with two equivalent OCe4 trigonal pyramids, edges with two equivalent OCe6 octahedra, edges with two equivalent OCe5 square pyramids, edges with three OCe4 tetrahedra, and edges with three equivalent OCe4 trigonal pyramids. In the third O2- site, O2- is bonded to four Ce3+ atoms to form OCe4 tetrahedra that share corners with two equivalent OCe6 octahedra, corners with two equivalent OCe5 square pyramids, corners with four OCe4 tetrahedra, corners with six equivalent OCe4 trigonal pyramids, an edgeedge with one OCe6 octahedra, edges with two equivalent OCe5 square pyramids, and an edgeedge with one OCe4 tetrahedra. The corner-sharing octahedral tilt angles are 14°. In the fourth O2- site, O2- is bonded to four Ce3+ atoms to form OCe4 tetrahedra that share a cornercorner with one OCe6 octahedra, corners with five equivalent OCe5 square pyramids, corners with four OCe4 tetrahedra, corners with three equivalent OCe4 trigonal pyramids, edges with two equivalent OCe6 octahedra, an edgeedge with one OCe5 square pyramid, and edges with two equivalent OCe4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. In the fifth O2- site, O2- is bonded to six Ce3+ atoms to form OCe6 octahedra that share corners with six OCe4 tetrahedra, corners with two equivalent OCe4 trigonal pyramids, edges with two equivalent OCe6 octahedra, edges with four equivalent OCe5 square pyramids, and edges with six OCe4 tetrahedra.