Materials Data on CsSi3O7 by Materials Project

Abstract

CsSi3O7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.24 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Cs and two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one Si atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Cs and one Si atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs and two Si 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 bent 150 degrees geometry to two Si atoms.