Materials Data on Y2O3 by Materials Project

Abstract

Y2O3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.22–2.59 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Y3+ atoms to form OY4 tetrahedra that share corners with six equivalent OY6 octahedra, corners with six equivalent OY4 tetrahedra, edges with three equivalent OY6 octahedra, and edges with three equivalent OY4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–55°. In the second O2- site, O2- is bonded to six equivalent Y3+ atoms to form OY6 octahedra that share corners with twelve equivalent OY4 tetrahedra, edges with six equivalent OY6 octahedra, and edges with six equivalent OY4 tetrahedra.