Materials Data on Y3Al6Si6B3H3O31 by Materials Project

Y3Al6B3Si6H3O31 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Y is bonded to six O atoms to form distorted YO6 octahedra that share corners with two equivalent SiO4 tetrahedra, edges with two equivalent YO6 octahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Y–O bond distances ranging from 2.16–2.30 Å. Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with three equivalent SiO4 tetrahedra, an edgeedge with one YO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Al–O bond distances ranging from 1.88–2.12 Å. B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.41 Å) B–O bond length. Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one YO6 octahedra, corners with three equivalent AlO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Y, two equivalent Al, and one H atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Y and one B atom. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one Si atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Y atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one B atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Y, one Al, and one Si atom.