Materials Data on Li3Mn7O16 by Materials Project

Abstract

Li3Mn7O16 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There is three shorter (1.98 Å) and one longer (2.01 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 (1.92 Å) and one longer (1.97 Å) Li–O bond length. In the third 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 56–60°. There is three shorter (1.92 Å) and one longer (1.99 Å) Li–O bond length. There are three inequivalent Mn+4.14+ sites. In the first Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–1.99 Å. In the second Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra and edges with six MnO6 octahedra. There is three shorter (1.92 Å) and three longer (1.96 Å) Mn–O bond length. In the third Mn+4.14+ site, Mn+4.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–1.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Mn+4.14+ atoms to form distorted edge-sharing OLiMn3 tetrahedra. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Mn+4.14+ atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three Mn+4.14+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Mn+4.14+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+4.14+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three equivalent Mn+4.14+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn+4.14+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Mn+4.14+ atoms.