Materials Data on LiMn3O6 by Materials Project

Abstract

LiMn3O6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.54 Å. There are three inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.94–2.27 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mn–O bond distances ranging from 1.89–2.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three Mn+3.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the fourth O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form OLiMn3 trigonal pyramids that share corners with three equivalent OLiMn3 tetrahedra, corners with two equivalent OLiMn3 trigonal pyramids, edges with two equivalent OLi2Mn3 square pyramids, and an edgeedge with one OLiMn3 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Li1+ and three Mn+3.67+ atoms to form OLi2Mn3 square pyramids that share corners with two equivalent OLiMn3 tetrahedra, edges with two equivalent OLi2Mn3 square pyramids, edges with two equivalent OLiMn3 tetrahedra, and edges with two equivalent OLiMn3 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form distorted OLiMn3 tetrahedra that share corners with two equivalent OLi2Mn3 square pyramids, corners with two equivalent OLiMn3 tetrahedra, corners with three equivalent OLiMn3 trigonal pyramids, edges with two equivalent OLi2Mn3 square pyramids, and an edgeedge with one OLiMn3 trigonal pyramid.