Materials Data on Li5Ti2Cu3O10 by Materials Project

Abstract

Li5Ti2Cu3O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent TiO6 octahedra, corners with three equivalent CuO6 octahedra, an edgeedge with one CuO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–25°. There are a spread of Li–O bond distances ranging from 2.01–2.66 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent CuO6 octahedra, corners with three equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–20°. There are a spread of Li–O bond distances ranging from 2.03–2.47 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four LiO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Li–O bond distances ranging from 2.02–2.29 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five LiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Ti–O bond distances ranging from 1.87–2.16 Å. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (2.04 Å) Cu–O bond length. In the second Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with five LiO6 octahedra, edges with two equivalent CuO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–25°. There are a spread of Cu–O bond distances ranging from 1.91–2.58 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Ti4+, and two equivalent Cu+2.33+ atoms to form distorted OLi2TiCu2 trigonal bipyramids that share corners with nine OLi2TiCu3 octahedra, edges with seven OLi2TiCu3 octahedra, and an edgeedge with one OLi2TiCu2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 2–82°. In the second O2- site, O2- is bonded to two equivalent Li1+, one Ti4+, and three Cu+2.33+ atoms to form distorted OLi2TiCu3 octahedra that share corners with five OLi2TiCu3 octahedra, corners with three equivalent OLi2TiCu2 trigonal bipyramids, edges with eight OLi2TiCu3 octahedra, and edges with two equivalent OLi2TiCu2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–9°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent Ti4+ atoms to form distorted OLi4Ti2 octahedra that share corners with five OLi2TiCu3 octahedra, a cornercorner with one OLi2TiCu2 trigonal bipyramid, edges with ten OLi2TiCu3 octahedra, and edges with two equivalent OLi2TiCu2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–9°. In the fourth O2- site, O2- is bonded to three Li1+, one Ti4+, and two Cu+2.33+ atoms to form distorted OLi3TiCu2 octahedra that share corners with five OLi2TiCu3 octahedra, corners with three equivalent OLi2TiCu2 trigonal bipyramids, edges with nine OLi2TiCu3 octahedra, and an edgeedge with one OLi2TiCu2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 0–13°. In the fifth O2- site, O2- is bonded to four Li1+, one Ti4+, and one Cu+2.33+ atom to form distorted OLi4TiCu octahedra that share corners with four OLi2TiCu3 octahedra, corners with two equivalent OLi2TiCu2 trigonal bipyramids, edges with ten OLi2TiCu3 octahedra, and edges with two equivalent OLi2TiCu2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–13°.