Materials Data on Y2O3 by Materials Project

Abstract

Y2O3 is Corundum-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted face, edge, and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 48–66°. There are a spread of Y–O bond distances ranging from 2.24–2.40 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted face, edge, and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 48–72°. There are a spread of Y–O bond distances ranging from 2.26–2.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 tetrahedra. In the second O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the third O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids.