Materials Data on Ca2SiO4 by Materials Project

Abstract

Ca2SiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–3.09 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.72 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form distorted edge-sharing OCa3Si tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Ca2+ and one Si4+ atom.