Materials Data on Dy2Zr2O7 by Materials Project

Abstract

Dy2Zr2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Dy3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.29 Å) and six longer (2.52 Å) Dy–O bond lengths. Zr4+ is bonded to six equivalent O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Zr–O bond lengths are 2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Dy3+ atoms to form ODy4 tetrahedra that share corners with sixteen ODy4 tetrahedra and edges with six equivalent ODy2Zr2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Zr4+ atoms to form a mixture of distorted corner and edge-sharing ODy2Zr2 tetrahedra.