Materials Data on Ca4Ga3FeO10 by Materials Project

Abstract

Ca4FeGa3O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–3.04 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–3.03 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent GaO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Fe–O bond distances ranging from 1.99–2.15 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Ga–O bond distances ranging from 1.84–1.92 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Ga–O bond distances ranging from 1.96–2.15 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Fe3+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Fe3+, and one Ga3+ atom. In the third O2- site, O2- is bonded to two Ca2+ and two equivalent Ga3+ atoms to form distorted corner-sharing OCa2Ga2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+, one Fe3+, and one Ga3+ atom.