Materials Data on MnGaFeO4 by Materials Project

Abstract

MnFeGaO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six equivalent FeO6 octahedra and corners with six equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. All Mn–O bond lengths are 2.08 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent GaO6 octahedra. There are four shorter (2.06 Å) and two longer (2.07 Å) Fe–O bond lengths. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent GaO6 octahedra, and edges with four equivalent FeO6 octahedra. There are two shorter (2.03 Å) and four longer (2.04 Å) Ga–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mn2+, two equivalent Fe3+, and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OMnGaFe2 trigonal pyramids. In the second O2- site, O2- is bonded to one Mn2+, one Fe3+, and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OMnGa2Fe trigonal pyramids.