Materials Data on Ca2TiO4 by Materials Project

Abstract

Ca2TiO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.74 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.93 Å) and two longer (1.99 Å) Ti–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Ca2+ and one Ti4+ atom to form distorted OCa5Ti octahedra that share corners with seventeen OCa5Ti octahedra, edges with eight equivalent OCa5Ti octahedra, and faces with four equivalent OCa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the second O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Ti4+ atoms to form distorted OCa4Ti2 octahedra that share corners with fourteen OCa5Ti octahedra, edges with two equivalent OCa4Ti2 octahedra, and faces with eight OCa5Ti octahedra. The corner-sharing octahedra tilt angles range from 0–55°.