Materials Data on La2Hf2O7 by Materials Project

Abstract

La2Hf2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. La3+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All La–O bond lengths are 2.38 Å. Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.24 Å) and two longer (2.31 Å) Hf–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+ and two equivalent Hf4+ atoms to form a mixture of edge and corner-sharing OLa2Hf2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Hf4+ atoms to form a mixture of edge and corner-sharing OHf4 tetrahedra.