Materials Data on CaY2O4 by Materials Project

Abstract

CaY2O4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent O2- atoms to form CaO4 tetrahedra that share corners with twelve equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. All Ca–O bond lengths are 2.31 Å. Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six equivalent YO6 octahedra. There are two shorter (2.30 Å) and four longer (2.31 Å) Y–O bond lengths. O2- is bonded to one Ca2+ and three equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing OCaY3 trigonal pyramids.