DOI: 10.17188/1305587
title: Materials Data on Li5TiMn9O20 by Materials Project

description: Li5TiMn9O20 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first 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 50–64°. There are a spread of Li–O bond distances ranging from 2.00–2.03 Å. In the second 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 52–63°. There are two shorter (1.99 Å) and two longer (2.04 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 54–62°. There are a spread of Li–O bond distances ranging from 1.97–2.01 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 53–68°. There are a spread of Li–O bond distances ranging from 2.01–2.05 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 54–64°. There are a spread of Li–O bond distances ranging from 2.01–2.04 Å. In the sixth 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 54–65°. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. In the seventh 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 57–63°. There are a spread of Li–O bond distances ranging from 2.02–2.06 Å. In the eighth 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 51–66°. There are a spread of Li–O bond distances ranging from 1.96–2.00 Å. In the ninth 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 49–66°. There are a spread of Li–O bond distances ranging from 2.00–2.05 Å. In the tenth 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 2.00–2.05 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 1.94–2.07 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 1.88–2.09 Å. There are eighteen inequivalent Mn+3.44+ sites. In the first Mn+3.44+ site, Mn+3.44+ 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 1.93–2.14 Å. In the second Mn+3.44+ site, Mn+3.44+ 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 1.94–2.23 Å. In the third Mn+3.44+ site, Mn+3.44+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.14 Å. In the fourth Mn+3.44+ site, Mn+3.44+ 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 1.93–1.97 Å. In the fifth Mn+3.44+ site, Mn+3.44+ 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 1.93–2.16 Å. In the sixth Mn+3.44+ site, Mn+3.44+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the seventh Mn+3.44+ site, Mn+3.44+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.12 Å. In the eighth Mn+3.44+ site, Mn+3.44+ 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 1.95–2.23 Å. In the ninth Mn+3.44+ site, Mn+3.44+ 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 1.97–2.26 Å. In the tenth Mn+3.44+ site, Mn+3.44+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the eleventh Mn+3.44+ site, Mn+3.44+ 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 1.96–2.19 Å. In the twelfth Mn+3.44+ site, Mn+3.44+ 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 thirteenth Mn+3.44+ site, Mn+3.44+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–1.98 Å. In the fourteenth Mn+3.44+ site, Mn+3.44+ 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 1.91–2.05 Å. In the fifteenth Mn+3.44+ site, Mn+3.44+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.17 Å. In the sixteenth Mn+3.44+ site, Mn+3.44+ 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 1.92–1.97 Å. In the seventeenth Mn+3.44+ site, Mn+3.44+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.20 Å. In the eighteenth Mn+3.44+ site, Mn+3.44+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.99 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Ti4+, and two Mn+3.44+ atoms to form distorted OLiTiMn2 tetrahedra that share corners with three OLiTiMn2 tetrahedra, corners with two OLiMn3 trigonal pyramids, and an edgeedge with one OLiTiMn2 trigonal pyramid. In the second O2- site, O2- is bonded to one Li1+, one Ti4+, and two Mn+3.44+ atoms to form distorted OLiTiMn2 trigonal pyramids that share corners with three OLiTiMn2 tetrahedra, a cornercorner with one OLiMn3 trigonal pyramid, and an edgeedge with one OLiTiMn2 tetrahedra. In the third O2- site, O2- is bonded to one Li1+ and three Mn+3.44+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with three OLiTiMn2 tetrahedra and a cornercorner with one OLiMn3 trigonal pyramid. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.44+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Mn+3.44+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Mn+3.44+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.44+ atoms. In the eighth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Mn+3.44+ atoms to form distorted OLiTiMn2 tetrahedra that share corners with two equivalent OLiTiMn2 tetrahedra, corners with three OLiMn3 trigonal pyramids, and an edgeedge with one OLiMn3 trigonal pyramid. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Mn+3.44+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.44+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.44+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.44+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.44+ atoms. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.44+ atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.44+ atoms. In the sixteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.44+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with two OLiTiMn2 tetrahedra, corners with two OLiMn3 trigonal pyramids, and an edgeedge with one OLiTiMn2 tetrahedra. In the seventeenth O2- site, O2- is bonded to one Li1+ and three Mn+3.44+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.44+ atoms. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.44+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Mn+3.44+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.44+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.44+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Mn+3.44+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.44+ atoms. In the twenty-fifth O2-