Materials Data on LaTi2O6 by Materials Project

Abstract

LaTi2O6 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra and faces with eight equivalent TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.65–2.85 Å. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There is two shorter (1.94 Å) and four longer (1.95 Å) Ti–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to two equivalent La and two equivalent Ti atoms. In the second O site, O is bonded in a distorted linear geometry to two equivalent La and two equivalent Ti atoms.