Materials Data on Sm2Hf2O7 by Materials Project

Abstract

Sm2Hf2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.30 Å) and six longer (2.57 Å) Sm–O bond lengths. Hf4+ is bonded to six equivalent O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Hf–O bond lengths are 2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded to four equivalent Sm3+ atoms to form corner-sharing OSm4 tetrahedra.