DOI: 10.17188/1715233
title: Materials Data on Li5Cu5(TeO6)2 by Materials Project

description: Li5Cu5(TeO6)2 crystallizes in the monoclinic C2 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 LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two TeO6 octahedra, corners with three CuO6 octahedra, edges with two TeO6 octahedra, edges with three CuO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–24°. There are a spread of Li–O bond distances ranging from 2.10–2.32 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 TeO6 octahedra, corners with three CuO6 octahedra, edges with two TeO6 octahedra, edges with three CuO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–25°. There are a spread of Li–O bond distances ranging from 2.13–2.28 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four LiO6 octahedra, edges with three equivalent CuO6 octahedra, edges with three equivalent TeO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–23°. There are a spread of Li–O bond distances ranging from 2.06–2.50 Å. There are four inequivalent Cu+1.80+ sites. In the first Cu+1.80+ site, Cu+1.80+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four LiO6 octahedra, edges with three equivalent CuO6 octahedra, edges with three equivalent TeO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–23°. There are a spread of Cu–O bond distances ranging from 2.09–2.57 Å. In the second Cu+1.80+ site, Cu+1.80+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 2.02–2.13 Å. In the third Cu+1.80+ site, Cu+1.80+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four LiO6 octahedra, edges with three equivalent CuO6 octahedra, edges with three equivalent TeO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–25°. There are a spread of Cu–O bond distances ranging from 2.08–2.59 Å. In the fourth Cu+1.80+ site, Cu+1.80+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four LiO6 octahedra, edges with three equivalent TeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–24°. There are a spread of Cu–O bond distances ranging from 2.07–2.60 Å. There are two inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four LiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Te–O bond distances ranging from 1.96–1.98 Å. In the second Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There is two shorter (1.97 Å) and four longer (1.98 Å) Te–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Cu+1.80+, and one Te5+ atom to form distorted OLi3CuTe trigonal bipyramids that share corners with eight OLi2Cu3Te octahedra, a cornercorner with one OLi3CuTe trigonal bipyramid, edges with six OLi3Cu2Te octahedra, and edges with two OLi3CuTe trigonal bipyramids. The corner-sharing octahedra tilt angles range from 14–82°. In the second O2- site, O2- is bonded to two Li1+, three Cu+1.80+, and one Te5+ atom to form distorted OLi2Cu3Te octahedra that share corners with four OLi2Cu3Te octahedra, corners with four OLi3CuTe trigonal bipyramids, edges with seven OLi2Cu3Te octahedra, and edges with three equivalent OLi2Cu2Te trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–6°. In the third O2- site, O2- is bonded to three Li1+, two Cu+1.80+, and one Te5+ atom to form distorted OLi3Cu2Te octahedra that share corners with four OLi2Cu3Te octahedra, corners with four OLi3CuTe trigonal bipyramids, edges with seven OLi2Cu3Te octahedra, and edges with three equivalent OLi3CuTe trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–5°. In the fourth O2- site, O2- is bonded to two Li1+, two Cu+1.80+, and one Te5+ atom to form distorted OLi2Cu2Te trigonal bipyramids that share corners with eight OLi2Cu3Te octahedra, a cornercorner with one OLi2Cu2Te trigonal bipyramid, edges with six OLi2Cu3Te octahedra, and edges with two OLi3CuTe trigonal bipyramids. The corner-sharing octahedra tilt angles range from 16–82°. In the fifth O2- site, O2- is bonded to three Li1+, two Cu+1.80+, and one Te5+ atom to form OLi3Cu2Te octahedra that share corners with four OLi2Cu3Te octahedra, corners with four OLi3CuTe trigonal bipyramids, edges with seven OLi2Cu3Te octahedra, and edges with three equivalent OLi3CuTe trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–6°. In the sixth O2- site, O2- is bonded to two Li1+, three Cu+1.80+, and one Te5+ atom to form distorted OLi2Cu3Te octahedra that share corners with four OLi2Cu3Te octahedra, corners with four OLi3CuTe trigonal bipyramids, edges with seven OLi2Cu3Te octahedra, and edges with three equivalent OLi2Cu2Te trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–5°.