Materials Data on Nd2Pt2O7 by Materials Project

Abstract

Nd2Pt2O7 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 (2.28 Å) and six longer (2.54 Å) Nd–O bond lengths. Pt4+ is bonded to six equivalent O2- atoms to form corner-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Pt–O bond lengths are 2.07 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 ONd2Pt2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Pt4+ atoms to form a mixture of distorted corner and edge-sharing ONd2Pt2 tetrahedra.