Materials Data on LiMn28O56 by Materials Project

Abstract

LiMn28O56 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Li–O bond lengths are 1.97 Å. There are eight inequivalent Mn sites. In the first Mn site, Mn is bonded to six O atoms to form edge-sharing MnO6 octahedra. There is one shorter (1.94 Å) and five longer (1.95 Å) Mn–O bond length. In the second Mn site, Mn is bonded to six O atoms to form edge-sharing MnO6 octahedra. There is two shorter (1.94 Å) and four longer (1.95 Å) Mn–O bond length. In the third Mn site, Mn is bonded to six O atoms to form edge-sharing MnO6 octahedra. All Mn–O bond lengths are 1.95 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 1.93–1.98 Å. In the fifth Mn site, Mn is bonded to six O atoms to form edge-sharing MnO6 octahedra. There is one shorter (1.94 Å) and five longer (1.95 Å) Mn–O bond length. In the sixth 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 1.93–1.98 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 1.93–1.98 Å. In the eighth Mn site, Mn is bonded to six O atoms to form edge-sharing MnO6 octahedra. All Mn–O bond lengths are 1.95 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to three equivalent 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 in a distorted T-shaped geometry to three Mn atoms. In the fourth O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. 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. The O–Mn bond length is 1.95 Å. In the tenth O site, O is bonded to one Li and three Mn atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the eleventh O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. The O–Mn bond length is 1.94 Å. In the twelfth O site, O is bonded to one Li and three equivalent Mn atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the thirteenth O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the fourteenth O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. The O–Mn bond length is 1.93 Å. In the fifteenth O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the sixteenth O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. The O–Mn bond length is 1.95 Å. 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.