Materials Data on CaTiO3 by Materials Project

Abstract

CaTiO3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ca2+ is bonded in a 11-coordinate geometry to five O2- atoms. There are one shorter (2.33 Å) and four longer (2.45 Å) Ca–O bond lengths. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–28°. There is four shorter (1.97 Å) and two longer (1.98 Å) Ti–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+ and two equivalent Ti4+ atoms.