Materials Data on Y3AlO6 by Materials Project

Abstract

Y3AlO6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one YO7 hexagonal pyramid, corners with four equivalent YO7 pentagonal bipyramids, corners with three equivalent AlO4 tetrahedra, edges with three equivalent YO7 hexagonal pyramids, edges with two equivalent YO7 pentagonal bipyramids, an edgeedge with one AlO4 tetrahedra, and a faceface with one YO7 pentagonal bipyramid. There are a spread of Y–O bond distances ranging from 2.21–2.60 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 hexagonal pyramids that share corners with two equivalent YO7 pentagonal bipyramids, a cornercorner with one AlO4 tetrahedra, edges with two equivalent YO7 hexagonal pyramids, edges with six equivalent YO7 pentagonal bipyramids, and an edgeedge with one AlO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.27–2.47 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one YO7 hexagonal pyramid, corners with six equivalent YO7 pentagonal bipyramids, an edgeedge with one YO7 hexagonal pyramid, and edges with two equivalent YO7 pentagonal bipyramids. There is one shorter (1.78 Å) and three longer (1.79 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Al3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Y3+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Al3+ atom.