Materials Data on Li4Mn5O10 by Materials Project

Abstract

Li4Mn5O10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first 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 1.96–2.09 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 1.86–2.02 Å. In the third 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 1.91–2.06 Å. In the fourth 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 1.91–2.18 Å. There are five inequivalent Mn+3.20+ sites. In the first Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.25 Å. In the second Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.25 Å. In the third Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.24 Å. In the fourth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.03 Å. In the fifth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.25 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.20+ atoms. In the second O2- site, O2- is bonded to two Li1+ and three Mn+3.20+ atoms to form OLi2Mn3 trigonal bipyramids that share corners with four OLi2Mn3 square pyramids, a cornercorner with one OLiMn3 tetrahedra, a cornercorner with one OLi2Mn3 trigonal bipyramid, edges with two OLi2Mn3 square pyramids, and edges with two equivalent OLi2Mn3 trigonal bipyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.20+ atoms. In the fourth O2- site, O2- is bonded to two Li1+ and three Mn+3.20+ atoms to form OLi2Mn3 square pyramids that share a cornercorner with one OLi2Mn3 square pyramid, a cornercorner with one OLiMn3 tetrahedra, corners with two OLi2Mn3 trigonal bipyramids, edges with three OLi2Mn3 square pyramids, an edgeedge with one OLiMn3 tetrahedra, and edges with two OLi2Mn3 trigonal bipyramids. In the fifth O2- site, O2- is bonded to two Li1+ and three Mn+3.20+ atoms to form distorted OLi2Mn3 trigonal bipyramids that share corners with four OLi2Mn3 square pyramids, a cornercorner with one OLiMn3 tetrahedra, a cornercorner with one OLi2Mn3 trigonal bipyramid, edges with two OLi2Mn3 square pyramids, and edges with two equivalent OLi2Mn3 trigonal bipyramids. In the sixth O2- site, O2- is bonded to two Li1+ and three Mn+3.20+ atoms to form OLi2Mn3 square pyramids that share a cornercorner with one OLi2Mn3 square pyramid, a cornercorner with one OLiMn3 tetrahedra, corners with two OLi2Mn3 trigonal bipyramids, edges with three OLi2Mn3 square pyramids, and edges with two OLi2Mn3 trigonal bipyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.20+ atoms. In the eighth O2- site, O2- is bonded to two Li1+ and three Mn+3.20+ atoms to form OLi2Mn3 square pyramids that share a cornercorner with one OLi2Mn3 square pyramid, corners with two equivalent OLiMn3 tetrahedra, corners with two OLi2Mn3 trigonal bipyramids, edges with four OLi2Mn3 square pyramids, and an edgeedge with one OLiMn3 tetrahedra. In the ninth O2- site, O2- is bonded to two Li1+ and three Mn+3.20+ atoms to form OLi2Mn3 square pyramids that share a cornercorner with one OLi2Mn3 square pyramid, a cornercorner with one OLiMn3 tetrahedra, corners with two OLi2Mn3 trigonal bipyramids, edges with four OLi2Mn3 square pyramids, and an edgeedge with one OLiMn3 tetrahedra. In the tenth O2- site, O2- is bonded to one Li1+ and three Mn+3.20+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra.