Materials Data on Li4Mn5CuO12 by Materials Project

Abstract

Li4Mn5CuO12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. 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 2.00–2.08 Å. There are three inequivalent Mn+3.60+ sites. In the first Mn+3.60+ site, Mn+3.60+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.07 Å. In the second Mn+3.60+ site, Mn+3.60+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with three equivalent MnO6 octahedra and edges with three equivalent CuO6 octahedra. There is four shorter (1.95 Å) and two longer (1.97 Å) Mn–O bond length. In the third Mn+3.60+ site, Mn+3.60+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are two shorter (1.93 Å) and four longer (2.12 Å) Mn–O bond lengths. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share edges with six equivalent MnO6 octahedra. There are two shorter (1.95 Å) and four longer (2.21 Å) Cu–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, two equivalent Mn+3.60+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OLi2Mn2Cu trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Mn+3.60+ atoms to form a mixture of distorted edge and corner-sharing OLi2Mn3 trigonal bipyramids. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.60+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn+3.60+ and one Cu2+ atom.