Materials Data on Be3SiO6 by Materials Project

Abstract

Be3SiO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra and corners with four BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.57–1.67 Å. In the second Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra, corners with three equivalent SiO4 tetrahedra, and an edgeedge with one BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.59–1.66 Å. In the third Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra and corners with four BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.66 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with eight BeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Be atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Be atoms. In the third O site, O is bonded in a trigonal planar geometry to two Be and one Si atom. In the fourth O site, O is bonded in a trigonal planar geometry to two equivalent Be and one Si atom. In the fifth O site, O is bonded in a trigonal planar geometry to two Be and one Si atom. In the sixth O site, O is bonded in a distorted T-shaped geometry to two equivalent Be and one Si atom.