DOI: 10.17188/1295270
title: Materials Data on Li6Mn5O12 by Materials Project

description: Li6Mn5O12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.01–2.30 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two LiO6 octahedra, corners with three MnO6 octahedra, edges with five LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Li–O bond distances ranging from 2.02–2.47 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two LiO6 octahedra, corners with three MnO6 octahedra, edges with five LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Li–O bond distances ranging from 1.98–2.53 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Li–O bond distances ranging from 2.07–2.16 Å. There are four inequivalent Mn+3.60+ sites. In the first Mn+3.60+ site, Mn+3.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There is two shorter (1.93 Å) and four longer (1.97 Å) Mn–O bond length. In the second Mn+3.60+ site, Mn+3.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Mn–O bond distances ranging from 1.92–2.02 Å. In the third Mn+3.60+ site, Mn+3.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, corners with three MnO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Mn–O bond distances ranging from 1.90–2.17 Å. In the fourth Mn+3.60+ site, Mn+3.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Mn–O bond distances ranging from 1.93–2.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three Mn+3.60+ atoms to form OLi2Mn3 square pyramids that share corners with three OLi4Mn2 octahedra, corners with six OLi2Mn3 square pyramids, edges with three OLi4Mn2 octahedra, and edges with five OLi2Mn3 square pyramids. The corner-sharing octahedra tilt angles range from 5–10°. In the second O2- site, O2- is bonded to two Li1+ and three Mn+3.60+ atoms to form distorted OLi2Mn3 square pyramids that share corners with three OLi4Mn2 octahedra, corners with six OLi2Mn3 square pyramids, edges with three OLi4Mn2 octahedra, and edges with five OLi2Mn3 square pyramids. The corner-sharing octahedra tilt angles range from 6–19°. In the third O2- site, O2- is bonded to four Li1+ and two Mn+3.60+ atoms to form OLi4Mn2 octahedra that share corners with three OLi4Mn2 octahedra, corners with three OLi2Mn3 square pyramids, edges with nine OLi4Mn2 octahedra, and edges with three OLi2Mn3 square pyramids. The corner-sharing octahedra tilt angles range from 3–6°. In the fourth O2- site, O2- is bonded to four Li1+ and two Mn+3.60+ atoms to form OLi4Mn2 octahedra that share corners with three OLi4Mn2 octahedra, corners with three OLi2Mn3 square pyramids, edges with nine OLi4Mn2 octahedra, and edges with three OLi2Mn3 square pyramids. The corner-sharing octahedra tilt angles range from 6–9°. In the fifth O2- site, O2- is bonded to two Li1+ and three Mn+3.60+ atoms to form distorted OLi2Mn3 square pyramids that share corners with three OLi4Mn2 octahedra, corners with six OLi2Mn3 square pyramids, edges with three OLi4Mn2 octahedra, and edges with five OLi2Mn3 square pyramids. The corner-sharing octahedra tilt angles range from 6–19°. In the sixth O2- site, O2- is bonded to four Li1+ and two Mn+3.60+ atoms to form OLi4Mn2 octahedra that share corners with three OLi4Mn2 octahedra, corners with three OLi2Mn3 square pyramids, edges with nine OLi4Mn2 octahedra, and edges with three OLi2Mn3 square pyramids. The corner-sharing octahedra tilt angles range from 4–9°.