Materials Data on YAl3O6 by Materials Project

Abstract

YAl3O6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Y3+ is bonded to six O2- atoms to form distorted YO6 pentagonal pyramids that share corners with four equivalent AlO4 tetrahedra and edges with four AlO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.26–2.36 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent YO6 pentagonal pyramids, corners with four AlO4 tetrahedra, and an edgeedge with one YO6 pentagonal pyramid. There are a spread of Al–O bond distances ranging from 1.76–1.81 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form distorted AlO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and edges with two equivalent YO6 pentagonal pyramids. There is two shorter (1.75 Å) and two longer (1.80 Å) Al–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Al3+ atoms.