Materials Data on Y2Zr2O7 by Materials Project

Abstract

Y2Zr2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.30 Å) and six longer (2.53 Å) Y–O bond lengths. Zr4+ is bonded to six equivalent O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Zr–O bond lengths are 2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OY2Zr2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra.