Materials Data on Ba3Al2Ga2(FeO6)2 by Materials Project

Abstract

Ba3Ga2Al2(FeO6)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.30 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.17 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.08 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three GaO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.90 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two GaO4 tetrahedra and corners with two equivalent AlO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.86–1.90 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 corners with two FeO4 tetrahedra and corners with two equivalent AlO4 tetrahedra. There is one shorter (1.85 Å) and three longer (1.86 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three FeO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.87 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three FeO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three GaO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.79 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Fe3+, and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Fe3+, and one Ga3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Ga3+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Fe3+, and one Ga3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Fe3+, and one Ga3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Fe3+, and one Al3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Ga3+, and one Al3+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Fe3+, and one Al3+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Fe3+, and one Ga3+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Ga3+, and one Al3+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Fe3+, and one Ga3+ atom.