Materials Data on Ga7(Fe3O8)3 by Materials Project

Abstract

Ga7(Fe3O8)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two FeO6 octahedra, corners with four GaO4 tetrahedra, edges with two FeO6 octahedra, and edges with two equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–55°. There are a spread of Fe–O bond distances ranging from 1.94–2.33 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three GaO4 tetrahedra, edges with two equivalent GaO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 1.94–2.11 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one GaO6 octahedra, corners with five FeO6 octahedra, a cornercorner with one GaO4 tetrahedra, an edgeedge with one GaO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 14–57°. There are a spread of Fe–O bond distances ranging from 1.94–2.41 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three FeO6 octahedra, corners with four GaO4 tetrahedra, an edgeedge with one GaO6 octahedra, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 14–57°. There are a spread of Fe–O bond distances ranging from 1.93–2.40 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three FeO6 octahedra, corners with four GaO4 tetrahedra, edges with two FeO6 octahedra, and edges with two equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Fe–O bond distances ranging from 1.95–2.27 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one GaO6 octahedra, corners with five FeO6 octahedra, a cornercorner with one GaO4 tetrahedra, an edgeedge with one GaO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 12–58°. There are a spread of Fe–O bond distances ranging from 1.95–2.43 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with three GaO4 tetrahedra, edges with two equivalent GaO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. There are a spread of Fe–O bond distances ranging from 1.95–2.10 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one GaO6 octahedra, corners with five FeO6 octahedra, a cornercorner with one GaO4 tetrahedra, an edgeedge with one GaO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 13–57°. There are a spread of Fe–O bond distances ranging from 1.95–2.34 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four FeO6 octahedra, corners with four GaO4 tetrahedra, an edgeedge with one GaO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 14–57°. There are a spread of Fe–O bond distances ranging from 1.94–2.32 Å. There are seven inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two GaO6 octahedra, corners with six FeO6 octahedra, and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Ga–O bond distances ranging from 1.85–1.88 Å. In the second Ga3+ site, Ga3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ga–O bond distances ranging from 1.91–2.51 Å. In the third Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two FeO6 octahedra, corners with three GaO4 tetrahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 15–50°. There are a spread of Ga–O bond distances ranging from 1.91–2.07 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one GaO6 octahedra, corners with seven FeO6 octahedra, and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Ga–O bond distances ranging from 1.85–1.88 Å. In the fifth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two GaO6 octahedra, corners with six FeO6 octahedra, and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Ga–O bond distances ranging from 1.85–1.89 Å. In the sixth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three GaO4 tetrahedra, and edges with seven FeO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ga–O bond distances ranging from 1.91–2.08 Å. In the seventh Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one GaO6 octahedra, corners with six FeO6 octahedra, and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Ga–O bond distances ranging from 1.85–1.88 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the second O2- site, O2- is bonded to two Fe3+ and two Ga3+ atoms to form OGa2Fe2 tetrahedra that share a cornercorner with one OGa2Fe3 square pyramid, corners with two OGa2Fe2 tetrahedra, edges with two OGa2Fe3 square pyramids, and an edgeedge with one OGa2Fe2 tetrahedra. In the third O2- site, O2- is bonded to two Fe3+ and two Ga3+ atoms to form distorted OGa2Fe2 tetrahedra that share a cornercorner with one OGa2Fe3 square pyramid, corners with four OGa2Fe2 tetrahedra, edges with two OGa2Fe3 square pyramids, and an edgeedge with one OGa2Fe2 tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded to three Fe3+ and two Ga3+ atoms to form distorted OGa2Fe3 square pyramids that share corners with two OGa2Fe2 tetrahedra, edges with two equivalent OGa2Fe3 square pyramids, and edges with four OGa2Fe2 tetrahedra. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Fe3+ and one Ga3+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Fe3+ and one Ga3+ atom. In the eighth O2- site, O2- is bonded to three Fe3+ and two Ga3+ atoms to form distorted OGa2Fe3 square pyramids that share corners with two OGa2Fe2 tetrahedra, edges with two equivalent OGa2Fe3 square pyramids, and edges with four OGa2Fe2 tetrahedra. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+ and two Ga3+ atoms. In the tenth O2- site, O2- is bonded to two Fe3+ and two Ga3+ atoms to form distorted OGa2Fe2 tetrahedra that share a cornercorner with one OGa2Fe3 square pyramid, corners with four OGa2Fe2 tetrahedra, edges with two OGa2Fe3 square pyramids, and an edgeedge with one OGa2Fe2 tetrahedra. In the eleventh O2- site, O2- is bonded to two Fe3+ and two Ga3+ atoms to form distorted OGa2Fe2 tetrahedra that share a cornercorner with one OGa2Fe3 square pyramid, corners with two OGa2Fe2 tetrahedra, edges with two OGa2Fe3 square pyramids, and an edgeedge with one OGa2Fe2 tetrahedra. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to two Fe3+ and one Ga3+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the fourteenth O2- site, O2- is bonded to three Fe3+ and one Ga3+ atom to form distorted OGaFe3 tetrahedra that share a cornercorner with one OGaFe4 square pyramid, corners with two OGa2Fe2 tetrahedra, edges with two OGaFe4 square pyramids, and an edgeedge with one OGa2Fe2 tetrahedra. In the fifteenth O2- site, O2- is bonded to two Fe3+ and two Ga3+ atoms to form distorted OGa2Fe2 tetrahedra that share a cornercorner with one OGaFe4 square pyramid, corners with four OGa2Fe2 tetrahedra, edges with two OGaFe4 square pyramids, and an edgeedge with one OGaFe3 tetrahedra. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+ and two Ga3+ atoms. In the seventeenth O2- site, O2- is bonded to four Fe3+ and one Ga3+ atom to form distorted OGaFe4 square pyramids that share corners with two OGaFe3 tetrahedra, edges with two equivalent OGaFe4 square pyramids, and edges with four OGa2Fe2 tetrahedra. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the twentieth O2- site, O2- is bonded to four Fe3+ and one Ga3+ atom to form distorted OGaFe4 square pyramids that share corners with two OGa2Fe2 tetrahedra, edges with two equivalent OGaFe4 square pyramids, and edges with four OGa2Fe2 tetrahedra. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+ and two Ga3+ atoms. In the twenty-second O2- site, O2- is bonded to two Fe3+ and two Ga3+ atoms to form distorted OGa2Fe2 tetrahedra that share a cornercorner with one OGaFe4 square pyramid, corners with four OGa2Fe2 tetrahedra, edges with two OGaFe4 square pyramids, and an edgeedge with one OGa2Fe2 tetrahedra. In the twenty-third O2- site, O2- is bonded to two Fe3+ and two Ga3+ atoms to form distorted OGa2Fe2 tetrahedra that share a cornercorner with one OGaFe4 square pyramid, corners with two OGa2Fe2 tetrahedra, edges with two OGaFe4 square pyramids, and an edgeedge with one OGa2Fe2 tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+ and two Ga3+ atoms.