DOI: 10.17188/1305356
title: Materials Data on Li4V5Cu3O16 by Materials Project

description: Li4V5Cu3O16 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 eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 38–73°. There are a spread of Li–O bond distances ranging from 1.97–2.03 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 five VO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–66°. There are a spread of Li–O bond distances ranging from 1.85–2.01 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 1.92–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four VO6 octahedra and corners with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of Li–O bond distances ranging from 1.91–1.96 Å. There are five inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four LiO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with three VO6 octahedra. There are a spread of V–O bond distances ranging from 1.77–2.23 Å. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.77–2.38 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO4 tetrahedra, edges with four CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of V–O bond distances ranging from 1.76–2.32 Å. In the fourth V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four CuO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of V–O bond distances ranging from 1.78–2.18 Å. In the fifth V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four LiO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with three VO6 octahedra. There are a spread of V–O bond distances ranging from 1.77–2.21 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent VO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Cu–O bond distances ranging from 1.93–2.44 Å. In the second Cu1+ site, Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent VO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Cu–O bond distances ranging from 1.93–2.43 Å. In the third Cu1+ site, Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four LiO4 tetrahedra and edges with five VO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.23 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Cu1+ atom. In the second O2- site, O2- is bonded to one Li1+, one V5+, and two Cu1+ atoms to form a mixture of distorted edge and corner-sharing OLiVCu2 tetrahedra. In the third O2- site, O2- is bonded to one Li1+, one V5+, and two Cu1+ atoms to form a mixture of distorted edge and corner-sharing OLiVCu2 tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, one V5+, and two Cu1+ atoms to form corner-sharing OLiVCu2 tetrahedra. In the fifth O2- site, O2- is bonded in a tetrahedral geometry to one Li1+, two V5+, and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Cu1+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V5+, and one Cu1+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V5+, and one Cu1+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, and two Cu1+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V5+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V5+, and one Cu1+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V5+, and one Cu1+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V5+, and one Cu1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Cu1+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Cu1+ atom.