DOI: 10.17188/1263331
title: Materials Data on Ce10Y22O53 by Materials Project

description: Ce10Y22O53 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Ce sites. In the first Ce site, Ce is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ce–O bond distances ranging from 2.26–2.41 Å. In the second Ce site, Ce is bonded to seven O atoms to form distorted CeO7 pentagonal bipyramids that share a cornercorner with one YO6 octahedra, corners with two CeO7 pentagonal bipyramids, edges with three YO6 octahedra, and edges with five YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ce–O bond distances ranging from 2.27–2.42 Å. In the third Ce site, Ce is bonded to seven O atoms to form distorted CeO7 pentagonal bipyramids that share a cornercorner with one CeO6 octahedra, corners with two YO6 octahedra, an edgeedge with one CeO6 octahedra, edges with two YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with five YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Ce–O bond distances ranging from 2.20–2.55 Å. In the fourth Ce site, Ce is bonded to seven O atoms to form distorted CeO7 pentagonal bipyramids that share a cornercorner with one CeO6 octahedra, a cornercorner with one YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one CeO6 octahedra, edges with three YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with four YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ce–O bond distances ranging from 2.24–2.48 Å. In the fifth Ce site, Ce is bonded to seven O atoms to form distorted CeO7 pentagonal bipyramids that share a cornercorner with one YO6 octahedra, corners with two CeO7 pentagonal bipyramids, an edgeedge with one CeO6 octahedra, edges with two YO6 octahedra, and edges with four YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ce–O bond distances ranging from 2.24–2.38 Å. In the sixth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.27–2.64 Å. In the seventh Ce site, Ce is bonded to six O atoms to form distorted CeO6 octahedra that share corners with three YO6 octahedra, corners with three YO7 pentagonal bipyramids, an edgeedge with one CeO6 octahedra, an edgeedge with one YO6 octahedra, edges with two CeO7 pentagonal bipyramids, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Ce–O bond distances ranging from 2.20–2.38 Å. In the eighth Ce site, Ce is bonded to seven O atoms to form distorted CeO7 pentagonal bipyramids that share a cornercorner with one YO6 octahedra, corners with two CeO7 pentagonal bipyramids, an edgeedge with one CeO6 octahedra, edges with two YO6 octahedra, and edges with four YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ce–O bond distances ranging from 2.21–2.40 Å. In the ninth Ce site, Ce is bonded to six O atoms to form distorted CeO6 octahedra that share corners with three YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, corners with two CeO7 pentagonal bipyramids, an edgeedge with one CeO6 octahedra, edges with two YO6 octahedra, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Ce–O bond distances ranging from 2.19–2.37 Å. In the tenth Ce site, Ce is bonded to six O atoms to form distorted CeO6 octahedra that share corners with four YO6 octahedra, corners with two YO7 pentagonal bipyramids, an edgeedge with one YO6 octahedra, edges with two CeO7 pentagonal bipyramids, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Ce–O bond distances ranging from 2.22–2.32 Å. There are twenty-two inequivalent Y sites. In the first Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one CeO6 octahedra, a cornercorner with one YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, edges with three YO6 octahedra, edges with three CeO7 pentagonal bipyramids, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Y–O bond distances ranging from 2.27–2.53 Å. In the second Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one CeO6 octahedra, corners with two YO6 octahedra, corners with three YO7 pentagonal bipyramids, an edgeedge with one YO6 octahedra, an edgeedge with one YO7 pentagonal bipyramid, and edges with two CeO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Y–O bond distances ranging from 2.24–2.33 Å. In the third Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one CeO6 octahedra, corners with three YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, a cornercorner with one YO7 pentagonal bipyramid, edges with two YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Y–O bond distances ranging from 2.24–2.40 Å. In the fourth Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one CeO6 octahedra, corners with two YO6 octahedra, corners with three YO7 pentagonal bipyramids, an edgeedge with one YO6 octahedra, an edgeedge with one YO7 pentagonal bipyramid, and edges with three CeO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Y–O bond distances ranging from 2.25–2.33 Å. In the fifth Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, corners with three CeO7 pentagonal bipyramids, an edgeedge with one CeO6 octahedra, an edgeedge with one YO6 octahedra, and edges with four YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Y–O bond distances ranging from 2.23–2.38 Å. In the sixth Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one CeO6 octahedra, corners with two YO6 octahedra, edges with two YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with four YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Y–O bond distances ranging from 2.26–2.59 Å. In the seventh Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share corners with two YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one CeO6 octahedra, an edgeedge with one YO6 octahedra, edges with two CeO7 pentagonal bipyramids, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–O bond distances ranging from 2.26–2.45 Å. In the eighth Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one CeO6 octahedra, a cornercorner with one YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, edges with two YO6 octahedra, edges with two CeO7 pentagonal bipyramids, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Y–O bond distances ranging from 2.29–2.47 Å. In the ninth Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one CeO6 octahedra, corners with two YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, corners with two YO7 pentagonal bipyramids, an edgeedge with one CeO6 octahedra, edges with two YO6 octahedra, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Y–O bond distances ranging from 2.25–2.39 Å. In the tenth Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one CeO6 octahedra, corners with two YO6 octahedra, corners with three YO7 pentagonal bipyramids, edges with three YO6 octahedra, an edgeedge with one YO7 pentagonal bipyramid, and edges with two CeO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Y–O bond distances ranging from 2.23–2.37 Å. In the eleventh Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one CeO6 octahedra, a cornercorner with one YO6 octahedra, corners with four YO7 pentagonal bipyramids, an edgeedge with one CeO6 octahedra, edges with two YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Y–O bond distances ranging from 2.24–2.42 Å. In the twelfth Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share corners with two YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, edges with two YO6 octahedra, edges with three CeO7 pentagonal bipyramids, and edges with four YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Y–O bond distances ranging from 2.28–2.46 Å. In the thirteenth Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one CeO6 octahedra, a cornercorner with one YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, edges with four YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with four YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Y–O bond distances ranging from 2.28–2.48 Å. In the fourteenth Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one CeO6 octahedra, corners with two YO6 octahedra, edges with three CeO7 pentagonal bipyramids, and edges with five YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Y–O bond distances ranging from 2.28–2.44 Å. In the fifteenth Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share corners with two YO6 octahedra, an edgeedge with one CeO6 octahedra, an edgeedge with one YO6 octahedra, edges with two CeO7 pentagonal bipyramids, and edges with five YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Y–O bond distances ranging from 2.30–2.50 Å. In the sixteenth Y site, Y is bonded to six O atoms to form YO6 octahedra that share a cornercorner with one CeO6 octahedra, corners with two YO6 octahedra, corners with two YO7 pentagonal bipyramids, an edgeedge with one YO6 octahedra, edges with two YO7 pentagonal bipyramids, and edges with three CeO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Y–O bond distances ranging from 2.24–2.33 Å. In the seventeenth Y site, Y is bonded to six O atoms to form YO6 octahedra that share corners with two CeO6 octahedra, corners with two YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, a cornercorner with one YO7 pentagonal bipyramid, edges with two YO6 octahedra, and edges with four YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 55–59