Materials Data on Nd2Zr2O7 by Materials Project

Nd2Zr2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.34 Å) and six longer (2.61 Å) Nd–O bond lengths. Zr4+ is bonded to six equivalent O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Zr–O bond lengths are 2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Nd3+ atoms to form ONd4 tetrahedra that share corners with sixteen ONd4 tetrahedra and edges with six equivalent ONd2Zr2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing ONd2Zr2 tetrahedra.