DOI: 10.17188/1299866
title: Materials Data on Li4Cr3Cu3(TeO8)2 by Materials Project

description: Li4Cr3Cu3(TeO8)2 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TeO6 octahedra, corners with four CuO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Li–O bond distances ranging from 1.98–2.09 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent CrO6 octahedra, corners with three equivalent TeO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 59–67°. There are a spread of Li–O bond distances ranging from 1.83–2.01 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–2.09 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TeO6 octahedra, corners with four CrO6 octahedra, and corners with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There is three shorter (1.95 Å) and one longer (2.00 Å) Li–O bond length. There are two inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with four equivalent CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Cr–O bond distances ranging from 1.96–2.10 Å. In the second Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Cr–O bond distances ranging from 1.94–2.09 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cu–O bond distances ranging from 1.88–2.41 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, and edges with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cu–O bond distances ranging from 1.93–2.18 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Te–O bond distances ranging from 1.96–2.05 Å. In the second Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent CuO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Te–O bond distances ranging from 1.94–2.04 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr5+, one Cu+1.67+, and one Te4+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Cu+1.67+, and one Te4+ atom to form distorted OLiCu2Te tetrahedra that share corners with three OLiCr2Cu tetrahedra and an edgeedge with one OLiCrCu2 tetrahedra. In the third O2- site, O2- is bonded to one Li1+, one Cr5+, and two equivalent Cu+1.67+ atoms to form OLiCrCu2 tetrahedra that share corners with three equivalent OLiCrCu2 tetrahedra, a cornercorner with one OLiCr2Te trigonal pyramid, and an edgeedge with one OLiCu2Te tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, one Cr5+, and two equivalent Cu+1.67+ atoms to form corner-sharing OLiCrCu2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Cr5+, and one Cu+1.67+ atom to form OLiCr2Cu tetrahedra that share corners with three equivalent OLiCr2Cu tetrahedra and corners with two equivalent OLiCr2Te trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Cr5+, one Cu+1.67+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Cu+1.67+, and one Te4+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Cr5+, and one Te4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Cr5+, one Cu+1.67+, and one Te4+ atom. In the tenth O2- site, O2- is bonded to one Li1+, two equivalent Cr5+, and one Cu+1.67+ atom to form distorted OLiCr2Cu tetrahedra that share corners with four OLiCu2Te tetrahedra and an edgeedge with one OLiCr2Te trigonal pyramid. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr5+, one Cu+1.67+, and one Te4+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two equivalent Cr5+, and one Te4+ atom to form distorted OLiCr2Te trigonal pyramids that share corners with three OLiCrCu2 tetrahedra and an edgeedge with one OLiCr2Cu tetrahedra.