Materials Data on Li4Mn5SbO12 by Materials Project

Abstract

Li4Mn5SbO12 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 1.95–2.16 Å. 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 1.92–2.37 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with three equivalent MnO6 octahedra and edges with three equivalent SbO6 octahedra. There are four shorter (1.99 Å) and two longer (2.29 Å) Mn–O bond lengths. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are two shorter (1.98 Å) and four longer (2.12 Å) Mn–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share edges with six equivalent MnO6 octahedra. There are four shorter (2.01 Å) and two longer (2.04 Å) Sb–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+, two equivalent Mn3+, and one Sb5+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Mn3+ atoms to form a mixture of distorted corner and edge-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 corner and edge-sharing OLi2Mn3 square pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn3+ and one Sb5+ atom.