Materials Data on LiTa2O6 by Materials Project

Abstract

LiTa2O6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Li is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.08 Å) and three longer (2.37 Å) Li–O bond lengths. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–37°. There is three shorter (1.97 Å) and three longer (2.01 Å) Ta–O bond length. In the second Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–37°. There is three shorter (1.96 Å) and three longer (2.03 Å) Ta–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a T-shaped geometry to one Li and two Ta atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Li and two Ta atoms.