DOI: 10.17188/1305333
title: Materials Data on Li4Ti2V3Cu3O16 by Materials Project

description: Li4Ti2V3Cu3O16 is Hausmannite-derived structured and crystallizes in the triclinic P1 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 VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–71°. There are a spread of Li–O bond distances ranging from 1.99–2.09 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 VO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 62–66°. There are a spread of Li–O bond distances ranging from 1.87–1.98 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 1.88–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TiO6 octahedra, corners with four VO6 octahedra, and corners with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–66°. There is three shorter (1.95 Å) and one longer (1.99 Å) Li–O bond length. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four VO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Ti–O bond distances ranging from 1.84–2.45 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 1.83–2.28 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of V–O bond distances ranging from 1.79–2.05 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with four CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.77–2.14 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of V–O bond distances ranging from 1.75–2.18 Å. There are three 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 three LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.44 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.43 Å. In the third Cu+1.67+ site, Cu+1.67+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Cu–O bond distances ranging from 1.97–2.24 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one V5+, and one Cu+1.67+ atom. In the second O2- site, O2- is bonded to one Li1+, one Ti4+, and two Cu+1.67+ atoms to form a mixture of edge and corner-sharing OLiTiCu2 tetrahedra. In the third O2- site, O2- is bonded to one Li1+, one V5+, and two Cu+1.67+ atoms to form distorted OLiVCu2 tetrahedra that share corners with four OLiVCu2 tetrahedra and an edgeedge with one OLiTiCu2 tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, one V5+, and two Cu+1.67+ atoms to form corner-sharing OLiVCu2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two V5+, and one Cu+1.67+ atom to form corner-sharing OLiV2Cu tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one V5+, and one Cu+1.67+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one V5+, and one Cu+1.67+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one V5+, and one Cu+1.67+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Cu+1.67+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two V5+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+, one Ti4+, one V5+, and one Cu+1.67+ atom to form distorted corner-sharing OLiTiVCu tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one V5+, and one Cu+1.67+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V5+, and one Cu+1.67+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one V5+, and one Cu+1.67+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two V5+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one V5+, and one Cu+1.67+ atom.