Materials Data on Ca2TiMnO6 by Materials Project

Abstract

Ca2TiMnO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ca2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.68 Å) Ca–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. There is two shorter (1.95 Å) and four longer (1.96 Å) Ti–O bond length. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. There is two shorter (1.91 Å) and four longer (1.92 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+, one Ti4+, and one Mn4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Ti4+, and one Mn4+ atom.