Materials Data on Y2Hf2O7 by Materials Project

Abstract

Y2Hf2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.28 Å) and six longer (2.53 Å) Y–O bond lengths. Hf4+ is bonded to six equivalent O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Hf–O bond lengths are 2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Hf4+ atoms to form a mixture of distorted edge and corner-sharing OY2Hf2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra.