Materials Data on Ca2SiO4 by Materials Project

Abstract

Ca2SiO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.56 Å. Si4+ is bonded to six O2- atoms to form corner-sharing SiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.81 Å) and two longer (1.82 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Ca2+ and one Si4+ atom to form distorted OCa5Si octahedra that share corners with seventeen OCa5Si octahedra, edges with eight equivalent OCa5Si octahedra, and faces with four equivalent OCa4Si2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the second O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Si4+ atoms to form distorted OCa4Si2 octahedra that share corners with fourteen OCa5Si octahedra, edges with two equivalent OCa4Si2 octahedra, and faces with eight OCa5Si octahedra. The corner-sharing octahedra tilt angles range from 0–57°.