Materials Data on Y3AlO6 by Materials Project

Abstract

Y3AlO6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Y3+ is bonded to six O2- atoms to form distorted YO6 pentagonal pyramids that share corners with two AlO6 octahedra, corners with four equivalent YO6 pentagonal pyramids, edges with two AlO6 octahedra, and edges with four equivalent YO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 31–43°. There are a spread of Y–O bond distances ranging from 2.24–2.35 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent YO6 pentagonal pyramids and edges with six equivalent YO6 pentagonal pyramids. All Al–O bond lengths are 2.00 Å. In the second Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent YO6 pentagonal pyramids and edges with six equivalent YO6 pentagonal pyramids. All Al–O bond lengths are 1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Y3+ and one Al3+ atom to form a mixture of distorted corner and edge-sharing OY3Al trigonal pyramids. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to three equivalent Y3+ and one Al3+ atom.