Materials Data on CaSnO3 by Materials Project

Abstract

CaSnO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with nine equivalent SnO6 octahedra, edges with three equivalent CaO6 pentagonal pyramids, and a faceface with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–63°. There are three shorter (2.31 Å) and three longer (2.49 Å) Ca–O bond lengths. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with nine equivalent CaO6 pentagonal pyramids, edges with three equivalent SnO6 octahedra, and a faceface with one CaO6 pentagonal pyramid. There are three shorter (2.09 Å) and three longer (2.15 Å) Sn–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms.