Materials Data on LiTaO3 by Materials Project

Abstract

LiTaO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, corners with four equivalent TaO4 tetrahedra, and edges with two equivalent TaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Li–O bond distances ranging from 2.07–2.34 Å. Ta5+ is bonded to four O2- atoms to form TaO4 tetrahedra that share corners with four equivalent LiO6 octahedra, corners with two equivalent TaO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–78°. There are a spread of Ta–O bond distances ranging from 1.81–1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Ta5+ atom.