Materials Data on Nd2Hf2O7 by Materials Project

Abstract

Nd2Hf2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.32 Å) and six longer (2.61 Å) Nd–O bond lengths. Hf4+ is bonded to six equivalent O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Hf–O bond lengths are 2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded to four equivalent Nd3+ atoms to form corner-sharing ONd4 tetrahedra.