DOI: 10.17188/1304273
title: Materials Data on Li4Ti2Cu3Sb3O16 by Materials Project

description: Li4Ti2Cu3Sb3O16 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 four CuO6 octahedra and corners with five SbO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of Li–O bond distances ranging from 2.01–2.18 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent SbO6 octahedra, an edgeedge with one SbO6 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 1.86–2.07 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one SbO6 octahedra, corners with two equivalent CuO6 octahedra, corners with two equivalent TiO5 square pyramids, an edgeedge with one CuO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 57–71°. There are a spread of Li–O bond distances ranging from 1.86–2.15 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four SbO6 octahedra, corners with five CuO6 octahedra, and corners with three equivalent TiO5 square pyramids. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of Li–O bond distances ranging from 1.98–2.13 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 square pyramids that share corners with two equivalent CuO6 octahedra, corners with two equivalent SbO6 octahedra, corners with five LiO4 trigonal pyramids, an edgeedge with one SbO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ti–O bond distances ranging from 1.79–2.02 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.40 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 a cornercorner with one LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, edges with two equivalent CuO6 octahedra, edges with two equivalent SbO6 octahedra, an edgeedge with one TiO5 square pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.45 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 TiO5 square pyramids, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with four equivalent SbO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Cu–O bond distances ranging from 2.02–2.28 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, edges with four equivalent CuO6 octahedra, an edgeedge with one TiO5 square pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.01–2.07 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one TiO5 square pyramid, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent CuO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Sb–O bond distances ranging from 1.96–2.06 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cu+1.67+, and one Sb5+ atom. In the second O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Cu+1.67+ atoms to form a mixture of distorted edge and corner-sharing OLiTiCu2 tetrahedra. In the third O2- site, O2- is bonded to one Li1+, two equivalent Cu+1.67+, and one Sb5+ atom to form distorted OLiCu2Sb tetrahedra that share corners with five OLiTiCuSb tetrahedra and an edgeedge with one OLiTiCu2 tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Cu+1.67+, and one Sb5+ atom to form corner-sharing OLiCu2Sb tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one Cu+1.67+, and two equivalent Sb5+ atoms to form distorted corner-sharing OLiCuSb2 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one Cu+1.67+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Cu+1.67+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Sb5+ atoms. In the ninth O2- site, O2- is bonded to one Li1+, one Ti4+, one Cu+1.67+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OLiTiCuSb tetrahedra. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cu+1.67+, and two equivalent Sb5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cu+1.67+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Sb5+ atoms.