Materials Data on ZnGaFeO4 by Materials Project

Abstract

ZnFeGaO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent ZnO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent GaO6 octahedra. There are four shorter (2.04 Å) and two longer (2.05 Å) Fe–O bond lengths. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with six equivalent FeO6 octahedra and corners with six equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are two shorter (2.00 Å) and two longer (2.01 Å) Zn–O bond lengths. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent ZnO4 tetrahedra, edges with two equivalent GaO6 octahedra, and edges with four equivalent FeO6 octahedra. There are four shorter (2.02 Å) and two longer (2.03 Å) Ga–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Fe3+, one Zn2+, and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OZnGaFe2 trigonal pyramids. In the second O2- site, O2- is bonded to one Fe3+, one Zn2+, and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OZnGa2Fe trigonal pyramids.