Materials Data on Ca2LaGa(FeO4)2 by Materials Project

LaCa2Fe2GaO8 crystallizes in the monoclinic Pm 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 seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.88 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.88 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.96 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.95 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four equivalent GaO6 octahedra, and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are a spread of Fe–O bond distances ranging from 1.97–2.12 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent GaO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–O bond distances ranging from 1.88–1.97 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Fe–O bond distances ranging from 1.88–1.96 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share a cornercorner with one GaO6 octahedra, corners with four equivalent FeO6 octahedra, and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–23°. There are a spread of Ga–O bond distances ranging from 1.95–2.12 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two Fe3+ atoms to form distorted corner-sharing OCa2Fe2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two Fe3+ atoms to form distorted corner-sharing OCa2Fe2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Fe3+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Ca2+, two La3+, one Fe3+, and one Ga3+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Ca2+, two La3+, one Fe3+, and one Ga3+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Ga3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Fe3+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, one Fe3+, and one Ga3+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, one Fe3+, and one Ga3+ atom.