DOI: 10.17188/1676540
title: Materials Data on Li4V2Co3Cu3O16 by Materials Project

description: Li4V2Co3Cu3O16 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 three equivalent VO6 octahedra, corners with four CuO6 octahedra, and corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Li–O bond distances ranging from 1.95–1.99 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 CoO6 octahedra, corners with three equivalent VO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 53–75°. There are a spread of Li–O bond distances ranging from 1.85–1.98 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two CuO6 octahedra, corners with three equivalent VO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–71°. There are a spread of Li–O bond distances ranging from 1.81–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent VO6 octahedra, corners with four CoO6 octahedra, and corners with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Li–O bond distances ranging from 1.94–2.01 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of V–O bond distances ranging from 1.77–2.15 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of V–O bond distances ranging from 1.80–2.21 Å. There are three inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one VO6 octahedra, edges with four CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Co–O bond distances ranging from 1.87–2.18 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one VO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Co–O bond distances ranging from 1.88–2.01 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one VO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Co–O bond distances ranging from 1.89–2.30 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one VO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Cu–O bond distances ranging from 1.93–2.14 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one VO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Cu–O bond distances ranging from 1.94–2.19 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one VO6 octahedra, edges with four CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Cu–O bond distances ranging from 1.86–2.41 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V5+, one Co4+, and one Cu2+ atom. In the second O2- site, O2- is bonded to one Li1+, one V5+, and two Cu2+ atoms to form distorted OLiVCu2 trigonal pyramids that share corners with four OLiCoCu2 tetrahedra, a cornercorner with one OLiCo2Cu trigonal pyramid, and edges with two OLiVCoCu tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Co4+, and two Cu2+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Co4+, and two Cu2+ atoms to form OLiCoCu2 tetrahedra that share corners with four OLiVCoCu tetrahedra and corners with two equivalent OLiVCu2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two Co4+, and one Cu2+ atom to form OLiCo2Cu tetrahedra that share corners with two equivalent OLiVCoCu tetrahedra and corners with five OLiCo2Cu trigonal pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, one Co4+, and one Cu2+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one V5+, one Co4+, and one Cu2+ atom to form distorted OLiVCoCu tetrahedra that share corners with three OLiCoCu2 tetrahedra, corners with two OLiVCu2 trigonal pyramids, an edgeedge with one OLiVCoCu tetrahedra, and an edgeedge with one OLiVCu2 trigonal pyramid. In the eighth O2- site, O2- is bonded to one Li1+, one V5+, one Co4+, and one Cu2+ atom to form distorted OLiVCoCu tetrahedra that share corners with three OLiCoCu2 tetrahedra, corners with two OLiVCu2 trigonal pyramids, an edgeedge with one OLiVCoCu tetrahedra, and an edgeedge with one OLiVCu2 trigonal pyramid. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Cu2+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, and two Co4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V5+, one Co4+, and one Cu2+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, one V5+, one Co4+, and one Cu2+ atom to form distorted OLiVCoCu tetrahedra that share corners with two equivalent OLiCo2Cu tetrahedra, a cornercorner with one OLiVCo2 trigonal pyramid, and edges with two OLiCo2Cu trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Li1+, two Co4+, and one Cu2+ atom to form distorted OLiCo2Cu trigonal pyramids that share corners with five OLiCo2Cu tetrahedra, a cornercorner with one OLiVCu2 trigonal pyramid, an edgeedge with one OLiVCoCu tetrahedra, and an edgeedge with one OLiVCo2 trigonal pyramid. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Co4+, and one Cu2+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, one V5+, and two Co4+ atoms to form distorted OLiVCo2 trigonal pyramids that share corners with three OLiCo2Cu tetrahedra, an edgeedge with one OLiVCoCu tetrahedra, and an edgeedge with one OLiCo2Cu trigonal pyramid. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, one Co4+, and one Cu2+ atom.