Materials Data on Li2V3CuO8 by Materials Project

Li2V3CuO8 is Hausmannite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two 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 CuO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–70°. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. In the second 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 1.81–1.98 Å. There are three inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of V–O bond distances ranging from 1.80–2.13 Å. In the second V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of V–O bond distances ranging from 1.79–2.08 Å. In the third V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of V–O bond distances ranging from 1.86–2.11 Å. Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six VO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Cu–O bond distances ranging from 2.01–2.39 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V+4.33+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V+4.33+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V+4.33+, and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+4.33+ atoms. In the fifth O2- site, O2- is bonded to one Li1+ and three V+4.33+ atoms to form distorted corner-sharing OLiV3 tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V+4.33+, and one Cu1+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two V+4.33+, and one Cu1+ atom to form corner-sharing OLiV2Cu tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V+4.33+, and one Cu1+ atom.