Materials Data on Li2Mn15O32 by Materials Project

Abstract

Li2Mn15O32 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There is three shorter (1.95 Å) and one longer (1.97 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There is three shorter (1.93 Å) and one longer (2.01 Å) Li–O bond length. There are seven inequivalent Mn+4.13+ sites. In the first Mn+4.13+ site, Mn+4.13+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO4 tetrahedra, corners with three LiO4 tetrahedra, and edges with four equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.97 Å. In the second Mn+4.13+ site, Mn+4.13+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.02 Å. In the third Mn+4.13+ site, Mn+4.13+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is four shorter (1.94 Å) and two longer (1.95 Å) Mn–O bond length. In the fourth Mn+4.13+ site, Mn+4.13+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is three shorter (1.94 Å) and three longer (1.95 Å) Mn–O bond length. In the fifth Mn+4.13+ site, Mn+4.13+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. There is three shorter (1.94 Å) and one longer (2.05 Å) Mn–O bond length. In the sixth Mn+4.13+ site, Mn+4.13+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.98 Å. In the seventh Mn+4.13+ site, Mn+4.13+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is three shorter (1.93 Å) and three longer (1.96 Å) Mn–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Mn+4.13+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn+4.13+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Mn+4.13+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+4.13+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn+4.13+ atoms. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+ and three equivalent Mn+4.13+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+4.13+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+4.13+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn+4.13+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Mn+4.13+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+4.13+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+4.13+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Li1+ and three equivalent Mn+4.13+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn+4.13+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Mn+4.13+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn+4.13+ atoms.