Materials Data on SrNbFeO6 by Materials Project

Abstract

SrNbFeO6 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.89 Å. Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. All Nb–O bond lengths are 2.00 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. All Fe–O bond lengths are 1.98 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to two equivalent Sr, one Nb, and one Fe atom. In the second O site, O is bonded in a distorted linear geometry to two equivalent Sr, one Nb, and one Fe atom.