Materials Data on Li4Mn3Co3(CuO8)2 by Materials Project

Abstract

Li4Mn3Co3(CuO8)2 is Spinel-derived structured and crystallizes in the monoclinic Cm 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 CoO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Li–O bond distances ranging from 1.93–1.99 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 1.78–1.89 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 1.77–1.94 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 MnO6 octahedra, and corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Li–O bond distances ranging from 1.93–2.04 Å. There are two inequivalent Mn+5.33+ sites. In the first Mn+5.33+ site, Mn+5.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mn–O bond distances ranging from 1.91–1.95 Å. In the second Mn+5.33+ site, Mn+5.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. There are two inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Co–O bond distances ranging from 1.90–1.92 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 CoO6 octahedra, corners with four equivalent MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Cu–O bond distances ranging from 2.05–2.13 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent CoO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Cu–O bond distances ranging from 2.01–2.16 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+5.33+, one Co+2.67+, and one Cu2+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Co+2.67+, and one Cu2+ atom to form distorted OLiCo2Cu tetrahedra that share corners with four OLiMnCo2 tetrahedra, a cornercorner with one OLiMn2Co trigonal pyramid, edges with two equivalent OLiMnCoCu tetrahedra, and an edgeedge with one OLiMnCo2 trigonal pyramid. In the third O2- site, O2- is bonded to one Li1+, one Mn+5.33+, and two equivalent Co+2.67+ atoms to form distorted OLiMnCo2 trigonal pyramids that share corners with six OLiMnCoCu tetrahedra and edges with three OLiCo2Cu tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, one Mn+5.33+, and two equivalent Co+2.67+ atoms to form distorted OLiMnCo2 tetrahedra that share corners with six OLiCo2Cu tetrahedra and corners with three equivalent OLiMnCo2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Mn+5.33+, and one Co+2.67+ atom to form distorted OLiMn2Co tetrahedra that share corners with six OLiMnCoCu tetrahedra and corners with three equivalent OLiMn2Co trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+, one Mn+5.33+, one Co+2.67+, and one Cu2+ atom to form distorted OLiMnCoCu tetrahedra that share corners with four OLiCo2Cu tetrahedra, a cornercorner with one OLiMn2Co trigonal pyramid, edges with two OLiCo2Cu tetrahedra, and an edgeedge with one OLiMnCo2 trigonal pyramid. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Co+2.67+, and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Mn+5.33+, and one Cu2+ atom. In the ninth O2- site, O2- is bonded to one Li1+, one Mn+5.33+, one Co+2.67+, and one Cu2+ atom to form distorted OLiMnCoCu tetrahedra that share corners with four OLiMnCoCu tetrahedra, a cornercorner with one OLiMnCo2 trigonal pyramid, edges with two OLiMnCoCu tetrahedra, and an edgeedge with one OLiMn2Co trigonal pyramid. In the tenth O2- site, O2- is bonded to one Li1+, two equivalent Mn+5.33+, and one Co+2.67+ atom to form distorted OLiMn2Co trigonal pyramids that share corners with six OLiCo2Cu tetrahedra and edges with three OLiMnCoCu tetrahedra. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+5.33+, one Co+2.67+, and one Cu2+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two equivalent Mn+5.33+, and one Cu2+ atom to form distorted OLiMn2Cu tetrahedra that share corners with four OLiMnCoCu tetrahedra, a cornercorner with one OLiMnCo2 trigonal pyramid, edges with two equivalent OLiMnCoCu tetrahedra, and an edgeedge with one OLiMn2Co trigonal pyramid.