DOI: 10.17188/1305476
title: Materials Data on Li4V3Cr3(CuO8)2 by Materials Project

description: Li4V3Cr3(CuO8)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 CuO6 octahedra, corners with four CrO6 octahedra, and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 53–70°. There are a spread of Li–O bond distances ranging from 1.96–2.00 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 1.83–1.94 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 1.77–1.97 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CuO6 octahedra, corners with four VO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 48–68°. There are a spread of Li–O bond distances ranging from 1.92–2.10 Å. There are three 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 three LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of V–O bond distances ranging from 1.75–2.29 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of V–O bond distances ranging from 1.80–2.08 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of V–O bond distances ranging from 1.74–2.33 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Cr–O bond distances ranging from 1.97–2.07 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Cr–O bond distances ranging from 1.97–2.02 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Cr–O bond distances ranging from 1.98–2.05 Å. There are two 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 CrO6 octahedra, corners with four VO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Cu–O bond distances ranging from 2.01–2.34 Å. In the second 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 CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Cu–O bond distances ranging from 1.94–2.46 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+, one V5+, one Cr3+, and one Cu2+ atom. In the second O2- site, O2- is bonded to one Li1+, two Cr3+, and one Cu2+ atom to form distorted OLiCr2Cu tetrahedra that share corners with two equivalent OLiVCr2 tetrahedra, a cornercorner with one OLiVCrCu trigonal pyramid, and an edgeedge with one OLiVCrCu trigonal pyramid. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Cr3+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one V5+, and two Cr3+ atoms to form distorted OLiVCr2 tetrahedra that share corners with two equivalent OLiCr2Cu tetrahedra and corners with two equivalent OLiVCrCu trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two V5+, and one Cr3+ atom to form distorted corner-sharing OLiV2Cr tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, one Cr3+, and one Cu2+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one V5+, one Cr3+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OLiVCrCu trigonal pyramids. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V5+, one Cr3+, and one Cu2+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr3+, and one Cu2+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Cu2+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, one V5+, one Cr3+, and one Cu2+ atom to form distorted corner-sharing OLiVCrCu tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V5+, one Cr3+, and one Cu2+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V5+, and one Cr3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Cr3+, and one Cu2+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V5+, and one Cu2+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Cr3+, and one Cu2+ atom.