Materials Data on LaTi2O6 by Materials Project

Abstract

LaTi2O6 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are eight shorter (2.63 Å) and four longer (2.72 Å) La–O bond lengths. Ti is bonded to six O atoms to form distorted 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 0–23°. There are a spread of Ti–O bond distances ranging from 1.83–2.20 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent La and two equivalent Ti atoms. In the second O site, O is bonded to four equivalent La and two equivalent Ti atoms to form a mixture of edge and corner-sharing OLa4Ti2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O site, O is bonded in a linear geometry to two equivalent Ti atoms.