Materials Data on CaY2O4 by Materials Project

Abstract

CaY2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.53–2.82 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Y–O bond distances ranging from 2.19–2.39 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Y–O bond distances ranging from 2.22–2.34 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Y3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Y3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Y3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Y3+ atoms to form a mixture of edge and corner-sharing OCa2Y3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Y3+ atoms.