DOI: 10.17188/1303779
title: Materials Data on Y2O3 by Materials Project

description: Y2O3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Y3+ sites. In the first 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 2.24–2.60 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three YO6 octahedra, edges with two equivalent YO6 octahedra, and edges with four equivalent YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Y–O bond distances ranging from 2.29–2.47 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with four YO6 octahedra, corners with two equivalent YO7 pentagonal bipyramids, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 14–70°. There are a spread of Y–O bond distances ranging from 2.22–2.46 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with four YO6 octahedra, edges with three YO6 octahedra, and edges with two equivalent YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–64°. There are a spread of Y–O bond distances ranging from 2.25–2.45 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with four YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, and edges with four equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 64–70°. There are a spread of Y–O bond distances ranging from 2.24–2.44 Å. In the sixth 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 2.24–2.54 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to five Y3+ atoms to form distorted OY5 square pyramids that share corners with nine OY4 tetrahedra, a cornercorner with one OY4 trigonal pyramid, edges with four equivalent OY5 square pyramids, edges with four OY4 tetrahedra, and edges with two equivalent OY4 trigonal pyramids. In the second O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with four OY5 square pyramids, corners with six OY4 tetrahedra, corners with three equivalent OY4 trigonal pyramids, edges with three equivalent OY5 square pyramids, and edges with two equivalent OY4 tetrahedra. In the third O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 tetrahedra that share corners with six OY5 square pyramids, corners with five OY4 tetrahedra, a cornercorner with one OY5 trigonal bipyramid, a cornercorner with one OY4 trigonal pyramid, an edgeedge with one OY5 square pyramid, edges with two equivalent OY4 tetrahedra, and edges with two equivalent OY4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with three OY5 square pyramids, corners with five OY4 tetrahedra, corners with two equivalent OY5 trigonal bipyramids, corners with two equivalent OY4 trigonal pyramids, edges with three OY5 square pyramids, and edges with two equivalent OY4 tetrahedra. In the fifth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 tetrahedra that share corners with five OY5 square pyramids, corners with four OY4 tetrahedra, corners with two equivalent OY5 trigonal bipyramids, corners with four OY4 trigonal pyramids, an edgeedge with one OY5 square pyramid, and edges with two equivalent OY4 tetrahedra. In the sixth O2- site, O2- is bonded to five Y3+ atoms to form OY5 square pyramids that share corners with seven OY4 tetrahedra, corners with three OY4 trigonal pyramids, edges with two equivalent OY5 square pyramids, edges with three OY4 tetrahedra, edges with two equivalent OY5 trigonal bipyramids, and an edgeedge with one OY4 trigonal pyramid. In the seventh O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share a cornercorner with one OY5 square pyramid, corners with five OY4 tetrahedra, corners with four equivalent OY5 trigonal bipyramids, corners with three equivalent OY4 trigonal pyramids, edges with two equivalent OY5 square pyramids, edges with two equivalent OY4 tetrahedra, and an edgeedge with one OY5 trigonal bipyramid. In the eighth O2- site, O2- is bonded to five Y3+ atoms to form distorted OY5 trigonal bipyramids that share corners with seven OY4 tetrahedra, corners with four OY4 trigonal pyramids, edges with two equivalent OY5 square pyramids, an edgeedge with one OY4 tetrahedra, edges with two equivalent OY5 trigonal bipyramids, and edges with three equivalent OY4 trigonal pyramids. In the ninth O2- site, O2- is bonded to four Y3+ atoms to form OY4 trigonal pyramids that share a cornercorner with one OY5 square pyramid, corners with six OY4 tetrahedra, corners with two equivalent OY5 trigonal bipyramids, corners with two equivalent OY4 trigonal pyramids, edges with three equivalent OY5 trigonal bipyramids, and edges with two equivalent OY4 trigonal pyramids.