Materials Data on YZr4O10 by Materials Project

Abstract

YZr4O10 is Fluorite-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Y–O bond lengths are 2.33 Å. Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.23–2.26 Å. There are two inequivalent O sites. In the first O site, O is bonded to one Y and three equivalent Zr atoms to form a mixture of edge and corner-sharing OYZr3 tetrahedra. In the second O site, O is bonded to four equivalent Zr atoms to form OZr4 tetrahedra that share corners with sixteen equivalent OYZr3 tetrahedra and edges with six OZr4 tetrahedra.