Materials Data on La2TiCuO6 by Materials Project

Abstract

La2CuTiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.81 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. There is two shorter (1.97 Å) and four longer (1.99 Å) Ti–O bond length. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. There are a spread of Cu–O bond distances ranging from 2.05–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+, one Ti4+, and one Cu2+ atom to form distorted corner-sharing OLa2TiCu tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Ti4+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Ti4+, and one Cu2+ atom.