Materials Data on SrGd2(FeO3)3 by Materials Project

Abstract

SrGd2(FeO3)3 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, corners with six equivalent GdO12 cuboctahedra, faces with six equivalent GdO12 cuboctahedra, and faces with eight FeO6 octahedra. There are six shorter (2.76 Å) and six longer (2.85 Å) Sr–O bond lengths. Gd is bonded to twelve O atoms to form GdO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with nine equivalent GdO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent GdO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.55–2.85 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and faces with five equivalent GdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There is three shorter (1.93 Å) and three longer (1.97 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six equivalent GdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. All Fe–O bond lengths are 1.95 Å. There are two inequivalent O sites. In the first O site, O is bonded to one Sr, three equivalent Gd, and two Fe atoms to form a mixture of distorted edge, corner, and face-sharing OSrGd3Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent Gd, and two equivalent Fe atoms.