Materials Data on Li3Mn28O56 by Materials Project

Abstract

Li3Mn28O56 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There is two shorter (1.98 Å) and two longer (1.99 Å) Li–O bond length. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Li–O bond distances ranging from 1.98–2.00 Å. There are fourteen inequivalent Mn sites. In the first Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–1.98 Å. In the second Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. In the third Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.04 Å. In the fourth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.99 Å. In the fifth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.99 Å. In the sixth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with two LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–1.97 Å. In the seventh Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the eighth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–1.98 Å. In the ninth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with two LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–1.98 Å. In the tenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.00 Å. In the eleventh Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with two equivalent LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.00 Å. In the twelfth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with two equivalent LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the thirteenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the fourteenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. There are twenty-eight inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the second O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the third O site, O is bonded to one Li and three Mn atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the fourth O site, O is bonded to one Li and three Mn atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the fifth O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the sixth O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the seventh O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the eighth O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the ninth O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the tenth O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the eleventh O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the twelfth O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the thirteenth O site, O is bonded to one Li and three Mn atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the fourteenth O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the fifteenth O site, O is bonded to one Li and three Mn atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the sixteenth O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the seventeenth O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the eighteenth O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the nineteenth O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the twentieth O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the twenty-first O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the twenty-second O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the twenty-third O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the twenty-fourth O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the twenty-fifth O site, O is bonded to one Li and three Mn atoms to form a mixture of distorted corner and edge-sharing OLiMn3 trigonal pyramids. In the twenty-sixth O site, O is bonded to one Li and three Mn atoms to form a mixture of distorted corner and edge-sharing OLiMn3 trigonal pyramids. In the twenty-seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mn atoms. In the twenty-eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mn atoms.