Materials Data on Li4Mn5NbO12 by Materials Project

Li4NbMn5O12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. 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 1.95–2.18 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share edges with six equivalent MnO6 octahedra. There are four shorter (2.01 Å) and two longer (2.06 Å) Nb–O bond lengths. There are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.39 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with three equivalent NbO6 octahedra and edges with three equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.32 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are two shorter (1.97 Å) and four longer (2.10 Å) Mn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, and two equivalent Mn3+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Mn3+ atoms to form a mixture of distorted edge and corner-sharing OLi2Mn3 square pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Mn3+ atoms to form a mixture of edge and corner-sharing OLi2Mn3 square pyramids. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Nb5+ and two equivalent Mn3+ atoms.