Materials Data on CaSiO3 by Materials Project

Abstract

CaSiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, and faces with eight equivalent SiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.46–2.65 Å. In the second Ca2+ site, Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent SiO6 octahedra. All Ca–O bond lengths are 2.55 Å. Si4+ is bonded to six equivalent O2- atoms to form SiO6 octahedra that share corners with six equivalent SiO6 octahedra and faces with eight CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. All Si–O bond lengths are 1.81 Å. O2- is bonded in a 2-coordinate geometry to four Ca2+ and two equivalent Si4+ atoms.