Materials Data on Y4Ga2O9 by Materials Project

Abstract

Y4Ga2O9 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.61 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.73 Å. Ga3+ is bonded to five O2- atoms to form corner-sharing GaO5 trigonal bipyramids. There are a spread of Ga–O bond distances ranging from 1.91–2.13 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with eight OY3Ga tetrahedra, corners with four equivalent OY4Ga trigonal bipyramids, edges with two equivalent OY3Ga tetrahedra, and edges with two equivalent OY4Ga trigonal bipyramids. In the third O2- site, O2- is bonded to four Y3+ and one Ga3+ atom to form distorted OY4Ga trigonal bipyramids that share corners with ten OY4 tetrahedra, edges with four OY4 tetrahedra, and edges with two equivalent OY4Ga trigonal bipyramids. In the fourth O2- site, O2- is bonded to three Y3+ and one Ga3+ atom to form OY3Ga tetrahedra that share corners with four OY4 tetrahedra, corners with five equivalent OY4Ga trigonal bipyramids, edges with three OY4 tetrahedra, and an edgeedge with one OY4Ga trigonal bipyramid. In the fifth O2- site, O2- is bonded to three Y3+ and one Ga3+ atom to form distorted OY3Ga tetrahedra that share corners with eight OY4 tetrahedra, corners with three equivalent OY4Ga trigonal bipyramids, an edgeedge with one OY3Ga tetrahedra, and edges with two equivalent OY4Ga trigonal bipyramids.