Materials Data on YGaO3 by Materials Project

Abstract

YGaO3 crystallizes in the hexagonal P6_3cm 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 2.28–2.51 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent GaO5 trigonal bipyramids and edges with three equivalent GaO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.30–2.39 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, corners with six equivalent GaO5 trigonal bipyramids, and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of Ga–O bond distances ranging from 1.90–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three equivalent Ga3+ atoms to form distorted OYGa3 trigonal pyramids that share corners with six equivalent OY3Ga tetrahedra, corners with six OYGa3 trigonal pyramids, and edges with three equivalent OY3Ga tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Ga3+ atoms to form OYGa3 trigonal pyramids that share corners with six equivalent OY3Ga tetrahedra, corners with six equivalent OYGa3 trigonal pyramids, and edges with three equivalent OY3Ga tetrahedra. In the third O2- site, O2- is bonded to three Y3+ and one Ga3+ atom to form distorted OY3Ga tetrahedra that share corners with ten OY3Ga tetrahedra, corners with four equivalent OYGa3 trigonal pyramids, edges with three equivalent OY3Ga tetrahedra, and an edgeedge with one OYGa3 trigonal pyramid. In the fourth O2- site, O2- is bonded to three Y3+ and one Ga3+ atom to form OY3Ga tetrahedra that share corners with ten OY3Ga tetrahedra, corners with two equivalent OYGa3 trigonal pyramids, edges with three equivalent OY3Ga tetrahedra, and edges with two equivalent OYGa3 trigonal pyramids.