DOI: 10.17188/1299344
title: Materials Data on Li2Cr3CuO8 by Materials Project

description: Li2Cr3CuO8 is Spinel-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 CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Li–O bond distances ranging from 1.94–2.02 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.75–1.97 Å. There are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 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 CrO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cr–O bond distances ranging from 1.97–2.04 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 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 CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–O bond distances ranging from 1.88–1.97 Å. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 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 CrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–O bond distances ranging from 1.87–1.98 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Cu–O bond distances ranging from 2.04–2.14 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the third O2- site, O2- is bonded to one Li1+, two Cr4+, and one Cu2+ atom to form distorted OLiCr2Cu trigonal pyramids that share corners with four OLiCr3 tetrahedra, corners with three OLiCr3 trigonal pyramids, edges with two OLiCr2Cu tetrahedra, and an edgeedge with one OLiCr3 trigonal pyramid. In the fourth O2- site, O2- is bonded to one Li1+ and three Cr4+ atoms to form distorted OLiCr3 trigonal pyramids that share corners with five OLiCr3 tetrahedra, corners with three OLiCr2Cu trigonal pyramids, edges with two OLiCr2Cu tetrahedra, and an edgeedge with one OLiCr2Cu trigonal pyramid. In the fifth O2- site, O2- is bonded to one Li1+ and three Cr4+ atoms to form a mixture of distorted corner and edge-sharing OLiCr3 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Cu2+ atom to form distorted OLiCr2Cu trigonal pyramids that share corners with six OLiCr3 tetrahedra, corners with four OLiCr2Cu trigonal pyramids, and an edgeedge with one OLiCr3 tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+, two Cr4+, and one Cu2+ atom to form distorted OLiCr2Cu tetrahedra that share corners with three OLiCr3 tetrahedra, corners with four OLiCr2Cu trigonal pyramids, an edgeedge with one OLiCr2Cu tetrahedra, and edges with two OLiCr2Cu trigonal pyramids. In the eighth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Cu2+ atom to form distorted OLiCr2Cu tetrahedra that share corners with three OLiCr3 tetrahedra, corners with five OLiCr2Cu trigonal pyramids, an edgeedge with one OLiCr2Cu tetrahedra, and edges with two OLiCr2Cu trigonal pyramids.