DOI: 10.17188/1289744
title: Materials Data on Ce3Y4O12 by Materials Project

description: Ce3Y4O12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three 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 2.31–2.66 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 2.20–2.53 Å. In the third Ce4+ site, Ce4+ is bonded to seven O2- atoms to form distorted CeO7 hexagonal pyramids that share a cornercorner with one YO6 octahedra and edges with two equivalent CeO7 hexagonal pyramids. The corner-sharing octahedral tilt angles are 64°. There are a spread of Ce–O bond distances ranging from 2.26–2.42 Å. There are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.21–2.45 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one CeO7 hexagonal pyramid and edges with two equivalent YO6 octahedra. There are a spread of Y–O bond distances ranging from 2.24–2.36 Å. In the third Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.43 Å. In the fourth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.22–2.62 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ce4+ and three Y3+ atoms to form distorted OCeY3 tetrahedra that share corners with fourteen OCeY3 tetrahedra, corners with two OY4 trigonal pyramids, and edges with four OCeY3 tetrahedra. In the second O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with eight OCeY3 tetrahedra, corners with four OY4 trigonal pyramids, edges with two equivalent OCeY3 tetrahedra, and edges with two equivalent OY4 trigonal pyramids. In the third O2- site, O2- is bonded to three Ce4+ and one Y3+ atom to form OCe3Y tetrahedra that share corners with ten OCe3Y tetrahedra, corners with two OY4 trigonal pyramids, and edges with six OCe4 tetrahedra. In the fourth O2- site, O2- is bonded to four Ce4+ atoms to form OCe4 tetrahedra that share corners with fifteen OCeY3 tetrahedra and edges with six OCe4 tetrahedra. In the fifth O2- site, O2- is bonded to one Ce4+ and three Y3+ atoms to form OCeY3 tetrahedra that share corners with nine OCe4 tetrahedra, corners with four equivalent OY4 trigonal pyramids, edges with two equivalent OCe3Y tetrahedra, and edges with two equivalent OY4 trigonal pyramids. In the sixth O2- site, O2- is bonded to three Ce4+ and one Y3+ atom to form OCe3Y tetrahedra that share corners with fifteen OCeY3 tetrahedra and edges with six OCe4 tetrahedra. In the seventh O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with eight OCeY3 tetrahedra, corners with four OY4 trigonal pyramids, edges with two equivalent OY4 tetrahedra, and edges with two equivalent OY4 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Ce4+ and three Y3+ atoms to form OCeY3 tetrahedra that share corners with ten OCeY3 tetrahedra, corners with two OY4 trigonal pyramids, and edges with six OCe3Y tetrahedra. In the ninth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with nine OCeY3 tetrahedra, corners with four equivalent OY4 trigonal pyramids, edges with two equivalent OCeY3 tetrahedra, and edges with two equivalent OY4 trigonal pyramids. In the tenth O2- site, O2- is bonded to three Ce4+ and one Y3+ atom to form OCe3Y tetrahedra that share corners with fifteen OCe3Y tetrahedra and edges with six OCe4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Ce4+ atoms to form OCe4 tetrahedra that share corners with fifteen OCeY3 tetrahedra and edges with six OCe4 tetrahedra. In the twelfth O2- site, O2- is bonded to three Ce4+ and one Y3+ atom to form distorted OCe3Y tetrahedra that share corners with fourteen OCe3Y tetrahedra, corners with two OY4 trigonal pyramids, and edges with four OCe4 tetrahedra.