Materials Data on LiTa2CuO6 by Materials Project

Abstract

LiTa2CuO6 is Hydrophilite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Li–O bond lengths are 2.00 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–36°. There are three shorter (2.00 Å) and three longer (2.02 Å) Ta–O bond lengths. Cu1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Cu–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Ta5+ atoms.