Materials Data on Sr2HfFeO6 by Materials Project

Abstract

Sr2FeHfO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded to twelve equivalent O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent HfO6 octahedra, and faces with four equivalent FeO6 octahedra. All Sr–O bond lengths are 2.85 Å. Hf is bonded to six equivalent O atoms to form HfO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hf–O bond lengths are 2.05 Å. Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share corners with six equivalent HfO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 1.97 Å. O is bonded in a distorted linear geometry to four equivalent Sr, one Hf, and one Fe atom.