Materials Data on Li3Ti(CuO2)4 by Materials Project

Abstract

Li3Ti(CuO2)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share edges with two equivalent TiO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with four LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.14–2.19 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are four shorter (2.09 Å) and two longer (2.70 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are four shorter (1.98 Å) and two longer (2.07 Å) Ti–O bond lengths. There are three inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded to six O2- atoms to form CuO6 octahedra that share edges with two equivalent TiO6 octahedra and edges with six LiO6 octahedra. There are two shorter (1.98 Å) and four longer (2.13 Å) Cu–O bond lengths. In the third Cu+2.25+ site, Cu+2.25+ is bonded in a distorted square co-planar geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.62 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, one Ti4+, and two equivalent Cu+2.25+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Li1+, one Ti4+, and three Cu+2.25+ atoms. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Cu+2.25+ atoms to form distorted corner-sharing OLi2Cu3 trigonal bipyramids.