Materials Data on Ca3SiO by Materials Project

Abstract

Ca3SiO is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted linear geometry to three equivalent Si4- and two equivalent O2- atoms. There are a spread of Ca–Si bond distances ranging from 3.10–3.34 Å. Both Ca–O bond lengths are 2.38 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted linear geometry to three equivalent Si4- and two equivalent O2- atoms. There are a spread of Ca–Si bond distances ranging from 3.09–3.43 Å. Both Ca–O bond lengths are 2.38 Å. Si4- is bonded in a 9-coordinate geometry to nine Ca2+ atoms. O2- is bonded to six Ca2+ atoms to form corner-sharing OCa6 octahedra. The corner-sharing octahedral tilt angles are 13°.