Materials Data on LiTa2CuO6 by Materials Project

Abstract

LiTa2CuO6 is pyrite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.06 Å) and three longer (2.31 Å) Li–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are three shorter (1.97 Å) and three longer (2.06 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are three shorter (1.95 Å) and three longer (2.09 Å) Ta–O bond lengths. Cu1+ is bonded in a distorted trigonal planar geometry to six O2- atoms. There are three shorter (2.04 Å) and three longer (2.66 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Ta5+, and one Cu1+ atom to form a mixture of distorted corner and edge-sharing OLiTa2Cu tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Ta5+, and one Cu1+ atom.