DOI: 10.17188/1293748
title: Materials Data on LiMn3O6 by Materials Project

description: LiMn3O6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first 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 40–71°. There are a spread of Li–O bond distances ranging from 1.63–2.44 Å. In the second 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 40–76°. There are a spread of Li–O bond distances ranging from 1.63–2.48 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 38–68°. There are a spread of Li–O bond distances ranging from 1.58–2.43 Å. In the fourth 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 40–70°. There are a spread of Li–O bond distances ranging from 1.58–2.49 Å. There are twelve inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.99–2.37 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four LiO4 tetrahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.85–2.13 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four LiO4 tetrahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.19 Å. In the fourth Mn+3.67+ site, Mn+3.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.92–2.19 Å. In the fifth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four LiO4 tetrahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.23 Å. In the sixth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four LiO4 tetrahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.18 Å. In the seventh Mn+3.67+ site, Mn+3.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.89–2.45 Å. In the eighth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four LiO4 tetrahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.20 Å. In the ninth Mn+3.67+ site, Mn+3.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.93–2.26 Å. In the tenth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four LiO4 tetrahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.11 Å. In the eleventh Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four LiO4 tetrahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.19 Å. In the twelfth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four LiO4 tetrahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.05–2.14 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.67+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.67+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.67+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.67+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.67+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.67+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and three Mn+3.67+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.67+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.67+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.67+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.67+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.67+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.67+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.67+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.67+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.67+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.67+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.67+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.67+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.67+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.67+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.67+ atoms.