Materials Data on Ca2TiMnO6 by Materials Project
Ca2TiMnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.66 Å. 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 22–23°. There is two shorter (1.96 Å) and four longer (1.97 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 22–23°. All Mn–O bond lengths are 1.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Ti4+, and one Mn4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Ti4+, and one Mn4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Ti4+, and one Mn4+ atom.