Materials Data on BaLuFe4O7 by Materials Project

Abstract

BaLuFe4O7 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, edges with twelve equivalent FeO4 tetrahedra, and faces with four equivalent LuO6 octahedra. All Ba–O bond lengths are 3.18 Å. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with twelve equivalent FeO4 tetrahedra and faces with four equivalent BaO12 cuboctahedra. All Lu–O bond lengths are 2.20 Å. Fe+2.25+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent LuO6 octahedra, corners with six equivalent FeO4 tetrahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. There is three shorter (1.96 Å) and one longer (2.01 Å) Fe–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Lu3+, and two equivalent Fe+2.25+ atoms. In the second O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Fe+2.25+ atoms.