Materials Data on Li6Mn15O32 by Materials Project

Abstract

Li6Mn15O32 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–70°. There are a spread of Li–O bond distances ranging from 1.86–2.14 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–69°. There are a spread of Li–O bond distances ranging from 1.85–2.11 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Li–O bond distances ranging from 1.83–2.26 Å. In the fourth 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 46–75°. There are a spread of Li–O bond distances ranging from 1.81–2.21 Å. In the fifth 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 47–74°. There are a spread of Li–O bond distances ranging from 1.81–2.21 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–70°. There are a spread of Li–O bond distances ranging from 1.82–2.26 Å. There are fifteen inequivalent Mn+3.87+ sites. In the first Mn+3.87+ site, Mn+3.87+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.63–2.23 Å. In the second Mn+3.87+ site, Mn+3.87+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.78–2.18 Å. In the third Mn+3.87+ site, Mn+3.87+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.71–2.21 Å. In the fourth Mn+3.87+ site, Mn+3.87+ 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 1.71–2.19 Å. In the fifth Mn+3.87+ site, Mn+3.87+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.63–2.25 Å. In the sixth Mn+3.87+ site, Mn+3.87+ is bonded to six O2- atoms to form distorted 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 1.74–2.20 Å. In the seventh Mn+3.87+ site, Mn+3.87+ is bonded to six O2- atoms to form distorted 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 1.92–2.24 Å. In the eighth Mn+3.87+ site, Mn+3.87+ is bonded to six O2- atoms to form distorted 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 1.70–2.25 Å. In the ninth Mn+3.87+ site, Mn+3.87+ 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 1.87–2.20 Å. In the tenth Mn+3.87+ site, Mn+3.87+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.70–2.21 Å. In the eleventh Mn+3.87+ site, Mn+3.87+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.69–2.23 Å. In the twelfth Mn+3.87+ site, Mn+3.87+ is bonded to six O2- 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 1.69–2.16 Å. In the thirteenth Mn+3.87+ site, Mn+3.87+ is bonded to six O2- atoms to form distorted 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 1.72–2.25 Å. In the fourteenth Mn+3.87+ site, Mn+3.87+ 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 1.92–2.22 Å. In the fifteenth Mn+3.87+ site, Mn+3.87+ 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 1.71–2.19 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn+3.87+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn+3.87+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Mn+3.87+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+ and three Mn+3.87+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Mn+3.87+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Mn+3.87+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Mn+3.87+ atoms. In the eighth O2- site, O2- is bonded to one Li1+ and three Mn+3.87+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn+3.87+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.87+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Mn+3.87+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.87+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.87+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.87+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.87+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.87+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.87+ atoms. In the eighteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.87+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.87+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.87+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.87+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.87+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.87+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.87+ atoms. In the twenty-fifth O2- site, O2- is bonded to one Li1+ and three Mn+3.87+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.87+ atoms. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three Mn+3.87+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.87+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.87+ atoms. In the thirtieth O2- site, O2- is bonded to one Li1+ and three Mn+3.87+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the thirty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.87+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.87+ atoms.