DOI: 10.17188/1685060
title: Materials Data on Li4V3Cu3(WO8)2 by Materials Project

description: Li4V3Cu3(WO8)2 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 WO6 octahedra, corners with four CuO6 octahedra, and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–67°. There are a spread of Li–O bond distances ranging from 1.98–2.09 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, corners with three equivalent WO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–67°. There are a spread of Li–O bond distances ranging from 1.90–2.03 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 VO6 octahedra, corners with two CuO6 octahedra, corners with three equivalent WO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 60–69°. There are a spread of Li–O bond distances ranging from 1.92–2.13 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent WO6 octahedra, corners with four VO6 octahedra, and corners with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Li–O bond distances ranging from 1.96–2.01 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 WO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one WO6 octahedra, edges with four CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of V–O bond distances ranging from 1.88–2.20 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 WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of V–O bond distances ranging from 1.95–2.12 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 WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of V–O bond distances ranging from 1.89–2.18 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four VO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one VO6 octahedra, and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of W–O bond distances ranging from 1.91–2.04 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 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 44–54°. There are a spread of W–O bond distances ranging from 1.86–2.10 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 WO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one WO6 octahedra, 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 1.94–2.48 Å. In the second Cu1+ site, Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent WO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one WO6 octahedra, 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 53–54°. There are a spread of Cu–O bond distances ranging from 1.94–2.50 Å. In the third Cu1+ site, Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with four VO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cu–O bond distances ranging from 1.96–2.25 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 V+4.33+, one W6+, and one Cu1+ atom. In the second O2- site, O2- is bonded to one Li1+, one W6+, and two Cu1+ atoms to form a mixture of distorted edge and corner-sharing OLiCu2W tetrahedra. In the third O2- site, O2- is bonded to one Li1+, one V+4.33+, and two Cu1+ atoms to form distorted OLiVCu2 tetrahedra that share corners with four OLiVCu2 tetrahedra, a cornercorner with one OLiV2W trigonal pyramid, and an edgeedge with one OLiCu2W tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, one V+4.33+, and two Cu1+ atoms to form corner-sharing OLiVCu2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two V+4.33+, and one Cu1+ atom to form OLiV2Cu tetrahedra that share corners with two equivalent OLiVCuW tetrahedra and corners with two equivalent OLiV2W trigonal pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V+4.33+, one W6+, and one Cu1+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V+4.33+, one W6+, and one Cu1+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V+4.33+, one W6+, and one Cu1+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, and two Cu1+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V+4.33+, and one W6+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, one V+4.33+, one W6+, and one Cu1+ atom to form distorted OLiVCuW tetrahedra that share corners with three OLiVCu2 tetrahedra, a cornercorner with one OLiV2W trigonal pyramid, and an edgeedge with one OLiV2W trigonal pyramid. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V+4.33+, one W6+, and one Cu1+ atom. In the thirteenth 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 fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+4.33+, one W6+, and one Cu1+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two V+4.33+, and one W6+ atom to form distorted OLiV2W trigonal pyramids that share corners with four OLiVCu2 tetrahedra and an edgeedge with one OLiVCuW tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+4.33+, one W6+, and one Cu1+ atom.