Materials Data on Y5(SiO4)3 by Materials Project

Abstract

Y5(SiO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to six O atoms to form distorted YO6 pentagonal pyramids that share edges with two equivalent SiO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.24–2.45 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to seven O atoms. There are a spread of Y–O bond distances ranging from 2.29–2.74 Å. In the third Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.19–2.83 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.78–2.02 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share an edgeedge with one YO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three Y and one Si atom. In the second O site, O is bonded in a distorted single-bond geometry to three Y and one Si atom. In the third O site, O is bonded in a see-saw-like geometry to three Y and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Y and one Si atom. In the fifth O site, O is bonded in a distorted see-saw-like geometry to three Y and one Si atom. In the sixth O site, O is bonded in a 4-coordinate geometry to three Y and one Si atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three Y and one Si atom.