Materials Data on Nd2Zr2O7 by Materials Project

Abstract

Nd2Zr2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nd3+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Nd–O bond lengths are 2.35 Å. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.28 Å) and two longer (2.31 Å) Zr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing ONd2Zr2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra.