DOI: 10.17188/1289000
title: Materials Data on Ce5Y2O13 by Materials Project

description: Ce5Y2O13 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five 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 2.33–2.45 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 2.32–2.45 Å. In the third 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 2.33–2.45 Å. In the fourth 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 2.33–2.43 Å. In the fifth 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 2.31–2.76 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to five O2- atoms to form corner-sharing YO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.13–2.34 Å. In the second 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 2.28–2.54 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ce4+ and three equivalent Y3+ atoms. In the third O2- site, O2- is bonded to one Ce4+ and three equivalent Y3+ atoms to form OCeY3 tetrahedra that share corners with ten OCe4 tetrahedra and edges with three equivalent OCe3Y tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the fifth O2- site, O2- is bonded to four Ce4+ atoms to form OCe4 tetrahedra that share corners with sixteen OCeY3 tetrahedra and edges with six OCe4 tetrahedra. In the sixth O2- site, O2- is bonded to four Ce4+ atoms to form OCe4 tetrahedra that share corners with sixteen OCeY3 tetrahedra and edges with six OCe4 tetrahedra. In the seventh O2- site, O2- is bonded to three equivalent Ce4+ and one Y3+ atom to form OCe3Y tetrahedra that share corners with twelve OCe4 tetrahedra and edges with six OCeY3 tetrahedra. In the eighth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the ninth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the tenth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the thirteenth O2- site, O2- is bonded to three equivalent Ce4+ and one Y3+ atom to form a mixture of edge and corner-sharing OCe3Y tetrahedra.