Materials Data on LiTaO3 by Materials Project

Abstract

LiTaO3 is Ilmenite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent LiO6 octahedra, corners with four equivalent TaO6 pentagonal pyramids, and edges with four equivalent TaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Li–O bond distances ranging from 1.97–2.48 Å. Ta5+ is bonded to six O2- atoms to form distorted TaO6 pentagonal pyramids that share corners with four equivalent LiO6 octahedra, corners with two equivalent TaO6 pentagonal pyramids, edges with four equivalent LiO6 octahedra, and edges with two equivalent TaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 52–77°. There are a spread of Ta–O bond distances ranging from 1.92–2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and two equivalent Ta5+ atoms to form a mixture of distorted corner and edge-sharing OLi2Ta2 trigonal pyramids.