Materials Data on Y3Si3O11 by Materials Project

Abstract

Y3Si3O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share corners with six SiO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.23–2.50 Å. In the second Y site, Y is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Y–O bond distances ranging from 2.24–2.62 Å. In the third Y site, Y is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Y–O bond distances ranging from 2.28–2.44 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent YO7 pentagonal bipyramids and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent YO7 pentagonal bipyramids and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent YO7 pentagonal bipyramids and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Y and one Si atom. In the second O site, O is bonded in a trigonal planar geometry to three Y atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Y and one Si atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Y and one Si atom. In the seventh O site, O is bonded in a 4-coordinate geometry to three Y and one Si atom. In the eighth O site, O is bonded in a 3-coordinate geometry to two Y and one Si atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Y and one Si atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Y and one Si atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two Y and one Si atom.