Materials Data on Li2Mn3CuO8 by Materials Project

Li2Mn3CuO8 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 MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Li–O bond distances ranging from 1.92–2.11 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 1.79–1.92 Å. There are three inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 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 MnO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mn–O bond distances ranging from 1.94–1.96 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 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 MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 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 MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Cu–O bond distances ranging from 2.00–2.33 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn4+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn4+, and one Cu2+ atom. In the third O2- site, O2- is bonded to one Li1+, two Mn4+, and one Cu2+ atom to form distorted OLiMn2Cu tetrahedra that share corners with three OLiMn3 tetrahedra and an edgeedge with one OLiMn2Cu tetrahedra. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn4+ atoms. In the fifth O2- site, O2- is bonded to one Li1+ and three Mn4+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn4+, and one Cu2+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two Mn4+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Cu tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn4+, and one Cu2+ atom.