Materials Data on La2TiZnO6 by Materials Project

Abstract

La2ZnTiO6 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 2.39–2.83 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–30°. There is four shorter (1.98 Å) and two longer (1.99 Å) Ti–O bond length. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–30°. There are two shorter (2.13 Å) and four longer (2.14 Å) Zn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Ti4+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Ti4+, and one Zn2+ atom. In the third O2- site, O2- is bonded to two equivalent La3+, one Ti4+, and one Zn2+ atom to form distorted corner-sharing OLa2TiZn tetrahedra.