Materials Data on Li5Ti2Mn8O20 by Materials Project

Li5Ti2Mn8O20 is Hausmannite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are three shorter (2.04 Å) and one longer (2.06 Å) Li–O bond lengths. In the third 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 2.04–2.06 Å. In the fourth 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 56–61°. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Li–O bond distances ranging from 1.99–2.08 Å. There are two 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 and edges with six MnO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.06 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.06 Å. There are seven inequivalent Mn+3.38+ sites. In the first Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four equivalent MnO6 octahedra. There are four shorter (1.96 Å) and two longer (2.13 Å) Mn–O bond lengths. In the second Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.26 Å. In the third Mn+3.38+ site, Mn+3.38+ 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 1.98–2.21 Å. In the fourth Mn+3.38+ site, Mn+3.38+ 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 1.95–2.18 Å. In the fifth Mn+3.38+ site, Mn+3.38+ 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 1.93–1.98 Å. In the sixth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.22 Å. In the seventh Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four equivalent MnO6 octahedra. There is four shorter (1.94 Å) and two longer (1.97 Å) Mn–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Mn+3.38+ atoms. In the second O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Mn+3.38+ atoms to form distorted OLiTiMn2 trigonal pyramids that share corners with four OLiMn3 tetrahedra, a cornercorner with one OLiMn3 trigonal pyramid, and edges with two equivalent OLiTiMn2 tetrahedra. In the third O2- site, O2- is bonded to one Li1+ and three Mn+3.38+ atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Mn+3.38+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Mn+3.38+ atoms to form distorted OLiMn3 tetrahedra that share corners with four OLiMn3 tetrahedra, corners with two OLiTiMn2 trigonal pyramids, and an edgeedge with one OLiMn3 tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+, one Ti4+, and two Mn+3.38+ atoms to form distorted OLiTiMn2 tetrahedra that share corners with four OLiMn3 tetrahedra, corners with two OLiTiMn2 trigonal pyramids, an edgeedge with one OLiTiMn2 tetrahedra, and an edgeedge with one OLiTiMn2 trigonal pyramid. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the ninth O2- site, O2- is bonded to one Li1+ and three Mn+3.38+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with four OLiMn3 tetrahedra and an edgeedge with one OLiTiMn2 tetrahedra. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Mn+3.38+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.38+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Mn+3.38+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Mn+3.38+ atoms. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.38+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the fifteenth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Mn+3.38+ atoms to form a mixture of distorted corner and edge-sharing OLiTiMn2 tetrahedra.