Materials Data on CaSiO4 by Materials Project

Abstract

CaSiO4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.87 Å. 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. There are five inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Ca and two equivalent Si atoms. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one Si atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one Si atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one Si atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two equivalent Ca atoms.