Materials Data on Li7Ti5Mn12O32 by Materials Project

Abstract

Li7Ti5Mn12O32 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO6 octahedra and corners with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Li–O bond distances ranging from 1.98–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four TiO6 octahedra and corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Li–O bond distances ranging from 1.91–2.06 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two TiO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.99–2.18 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 55–63°. There are a spread of Li–O bond distances ranging from 1.98–2.35 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Li–O bond distances ranging from 1.94–2.08 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Li–O bond distances ranging from 2.02–2.10 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five MnO6 octahedra and corners with seven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Li–O bond distances ranging from 2.00–2.06 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with three TiO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.86–2.08 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with three TiO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with three TiO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.07 Å. In the fourth Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Ti–O bond distances ranging from 1.79–1.89 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.12 Å. There are twelve inequivalent Mn+3.08+ sites. In the first Mn+3.08+ site, Mn+3.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.22 Å. In the second Mn+3.08+ site, Mn+3.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.28 Å. In the third Mn+3.08+ site, Mn+3.08+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one TiO4 tetrahedra, corners with five LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.25 Å. In the fourth Mn+3.08+ site, Mn+3.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.36 Å. In the fifth Mn+3.08+ site, Mn+3.08+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one TiO4 tetrahedra, corners with five LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.12 Å. In the sixth Mn+3.08+ site, Mn+3.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.23 Å. In the seventh Mn+3.08+ site, Mn+3.08+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one TiO4 tetrahedra, corners with five LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.31 Å. In the eighth Mn+3.08+ site, Mn+3.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.24 Å. In the ninth Mn+3.08+ site, Mn+3.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent TiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.32 Å. In the tenth Mn+3.08+ site, Mn+3.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.02 Å. In the eleventh Mn+3.08+ site, Mn+3.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with three TiO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.25 Å. In the twelfth Mn+3.08+ site, Mn+3.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with three TiO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.25 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the second O2- site, O2- is bonded to one Li1+, two Ti4+, and one Mn+3.08+ atom to form a mixture of distorted corner and edge-sharing OLiTi2Mn tetrahedra. In the third O2- site, O2- is bonded to one Li1+, two Ti4+, and one Mn+3.08+ atom to form a mixture of distorted corner and edge-sharing OLiTi2Mn trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three Mn+3.08+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Mn+3.08+ atom to form distorted OLiTi2Mn tetrahedra that share corners with two OLiMn3 tetrahedra, a cornercorner with one OLiMn3 trigonal pyramid, an edgeedge with one OLiTi2Mn tetrahedra, and an edgeedge with one OLiTi2Mn trigonal pyramid. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Mn+3.08+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Mn+3.08+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.08+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Mn+3.08+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Mn+3.08+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.08+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.08+ atoms. In the thirteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.08+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.08+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Mn+3.08+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Mn+3.08+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.08+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.08+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.08+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.08+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ti4+ and three Mn+3.08+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Mn+3.08+ atoms. In the twenty-third O2- site, O2- is bonded to one Li1+, one Ti4+, and two Mn+3.08+ atoms to form distorted corner-sharing OLiTiMn2 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Mn+3.08+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Mn+3.08+ atoms. In the twenty-sixth O2- site, O2- is bonded to one Li1+ and three Mn+3.08+ atoms to form corner-sharing OLiMn3 tetrahedra. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.08+ atoms. In the twenty-eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.08+ atoms. In the twenty-ninth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Mn+3.08+ atoms to form distorted corner-sharing OLiTiMn2 tetrahedra. In the thirtieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Mn+3.08+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Mn+3.08+ atom. In the thirty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Mn+3.08+ atom.