Materials Data on Ba5(Ga3O7)2 by Materials Project

Abstract

Ba5(Ga3O7)2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–3.28 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–2.85 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 2.61–3.21 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.88–1.91 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.96 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.81–1.92 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.93 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ga3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded to three Ba2+ and one Ga3+ atom to form distorted OBa3Ga tetrahedra that share a cornercorner with one OBa3Ga tetrahedra, a cornercorner with one OBa2Ga2 trigonal pyramid, and an edgeedge with one OBa3Ga tetrahedra. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Ga3+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ga3+ atom. In the eighth O2- site, O2- is bonded to two equivalent Ba2+ and two Ga3+ atoms to form distorted corner-sharing OBa2Ga2 trigonal pyramids. In the ninth O2- site, O2- is bonded to three Ba2+ and one Ga3+ atom to form distorted OBa3Ga tetrahedra that share a cornercorner with one OBa2Ga2 trigonal pyramid and edges with two equivalent OBa3Ga tetrahedra.