Materials Data on Ca2SiO5 by Materials Project

Abstract

Ca2SiO5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.61 Å. In the second Ca site, Ca is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.24–3.04 Å. Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to three Ca and one Si atom. In the second O site, O is bonded to three Ca and one Si atom to form distorted corner-sharing OCa3Si trigonal pyramids. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Ca, one Si, and one O atom. The O–O bond length is 1.52 Å. In the fourth O site, O is bonded in a 3-coordinate geometry to three Ca and one O atom. In the fifth O site, O is bonded in a 5-coordinate geometry to four Ca and one Si atom.