DOI: 10.17188/1306892
title: Materials Data on Li9Mn10O20 by Materials Project

description: Li9Mn10O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, edges with five MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–19°. There are a spread of Li–O bond distances ranging from 2.01–2.48 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–18°. There are a spread of Li–O bond distances ranging from 2.01–2.64 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, edges with five LiO6 octahedra, and edges with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–17°. There are a spread of Li–O bond distances ranging from 2.01–2.37 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with four LiO6 octahedra, edges with five LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–18°. There are a spread of Li–O bond distances ranging from 2.04–2.30 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with three LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.07–2.38 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, edges with four LiO6 octahedra, and edges with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of Li–O bond distances ranging from 2.03–2.37 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, edges with five LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are a spread of Li–O bond distances ranging from 2.07–2.31 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 2.08–2.33 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, edges with five LiO6 octahedra, and edges with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are a spread of Li–O bond distances ranging from 2.03–2.35 Å. There are ten inequivalent Mn+3.10+ sites. In the first Mn+3.10+ site, Mn+3.10+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, edges with four LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–18°. There are a spread of Mn–O bond distances ranging from 1.96–2.27 Å. In the second Mn+3.10+ site, Mn+3.10+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, corners with four MnO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Mn–O bond distances ranging from 1.93–2.19 Å. In the third Mn+3.10+ site, Mn+3.10+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five LiO6 octahedra, edges with five MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Mn–O bond distances ranging from 1.90–2.55 Å. In the fourth Mn+3.10+ site, Mn+3.10+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four LiO6 octahedra, edges with five MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Mn–O bond distances ranging from 1.93–2.50 Å. In the fifth Mn+3.10+ site, Mn+3.10+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five LiO6 octahedra, edges with four LiO6 octahedra, and edges with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of Mn–O bond distances ranging from 1.91–2.39 Å. In the sixth Mn+3.10+ site, Mn+3.10+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five LiO6 octahedra, edges with four LiO6 octahedra, and edges with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–19°. There are a spread of Mn–O bond distances ranging from 1.93–2.33 Å. In the seventh Mn+3.10+ site, Mn+3.10+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of Mn–O bond distances ranging from 1.90–2.35 Å. In the eighth Mn+3.10+ site, Mn+3.10+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four LiO6 octahedra, edges with five LiO6 octahedra, and edges with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of Mn–O bond distances ranging from 1.89–2.03 Å. In the ninth Mn+3.10+ site, Mn+3.10+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one 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 7–21°. There are a spread of Mn–O bond distances ranging from 1.85–2.52 Å. In the tenth Mn+3.10+ site, Mn+3.10+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one 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 3–16°. There are a spread of Mn–O bond distances ranging from 1.90–2.59 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and four Mn+3.10+ atoms to form distorted OLiMn4 square pyramids that share corners with five OLi2Mn4 octahedra, corners with four OLiMn4 square pyramids, edges with four OLi3Mn3 octahedra, and edges with three OLiMn4 square pyramids. The corner-sharing octahedra tilt angles range from 1–10°. In the second O2- site, O2- is bonded to two Li1+ and four Mn+3.10+ atoms to form distorted OLi2Mn4 octahedra that share corners with three OLi3Mn3 octahedra, corners with two OLi3Mn2 square pyramids, edges with ten OLi3Mn3 octahedra, and edges with two OLiMn4 square pyramids. The corner-sharing octahedra tilt angles range from 3–18°. In the third O2- site, O2- is bonded to three Li1+ and two Mn+3.10+ atoms to form OLi3Mn2 square pyramids that share corners with four OLi2Mn4 octahedra, corners with five OLiMn4 square pyramids, edges with seven OLi4Mn2 octahedra, and an edgeedge with one OLi2Mn3 square pyramid. The corner-sharing octahedra tilt angles range from 4–20°. In the fourth O2- site, O2- is bonded to one Li1+ and four Mn+3.10+ atoms to form distorted OLiMn4 square pyramids that share corners with four OLi4Mn2 octahedra, corners with five OLiMn4 square pyramids, edges with seven OLi2Mn4 octahedra, and an edgeedge with one OLi2Mn3 square pyramid. The corner-sharing octahedra tilt angles range from 7–18°. In the fifth O2- site, O2- is bonded to four Li1+ and two Mn+3.10+ atoms to form OLi4Mn2 octahedra that share corners with four OLi4Mn2 octahedra, corners with two OLiMn4 square pyramids, edges with ten OLi3Mn3 octahedra, and an edgeedge with one OLi3Mn2 square pyramid. The corner-sharing octahedra tilt angles range from 3–9°. In the sixth O2- site, O2- is bonded to two Li1+ and four Mn+3.10+ atoms to form OLi2Mn4 octahedra that share corners with five OLi4Mn2 octahedra, a cornercorner with one OLiMn4 square pyramid, edges with seven OLi3Mn3 octahedra, and edges with three OLiMn4 square pyramids. The corner-sharing octahedra tilt angles range from 3–11°. In the seventh O2- site, O2- is bonded to three Li1+ and three Mn+3.10+ atoms to form distorted OLi3Mn3 octahedra that share corners with four OLi3Mn3 octahedra, corners with two OLi3Mn2 square pyramids, edges with six OLi4Mn2 octahedra, and edges with five OLiMn4 square pyramids. The corner-sharing octahedra tilt angles range from 4–20°. In the eighth O2- site, O2- is bonded to three Li1+ and two Mn+3.10+ atoms to form OLi3Mn2 square pyramids that share corners with three OLi3Mn3 octahedra, corners with five OLiMn4 square pyramids, edges with seven OLi3Mn3 octahedra, and an edgeedge with one OLiMn4 square pyramid. The corner-sharing octahedra tilt angles range from 2–19°. In the ninth O2- site, O2- is bonded to three Li1+ and three Mn+3.10+ atoms to form distorted OLi3Mn3 octahedra that share corners with three OLi3Mn3 octahedra, corners with two OLiMn4 square pyramids, edges with ten OLi2Mn4 octahedra, and an edgeedge with one OLi3Mn2 square pyramid. The corner-sharing octahedra tilt angles range from 5–16°. In the tenth O2- site, O2- is bonded to four Li1+ and two Mn+3.10+ atoms to form OLi4Mn2 octahedra that share corners with four OLi2Mn4 octahedra, a cornercorner with one OLi2Mn3 square pyramid, edges with nine OLi3Mn3 octahedra, and edges with three OLi3Mn2 square pyramids. The corner-sharing octahedra tilt angles range from 1–11°. In the eleventh O2- site, O2- is bonded to four Li1+ and two Mn+3.10+ atoms to form distorted OLi4Mn2 octahedra that share corners with four OLi4Mn2 octahedra, corners with two OLiMn4 square pyramids, edges with seven OLi4Mn2 octahedra, and edges with five OLi3Mn2 square pyramids. The corner-sharing octahedra tilt angles range from 3–17°. In the twelfth O2- site, O2- is bonded to two Li1+ and three Mn+3.10+ atoms to form OLi2Mn3 square pyramids that share corners with five OLi4Mn2 octahedra, corners with four OLiMn4 square pyramids, edges with five OLi4Mn2 octahedra, and edges with three OLiMn4 square pyramids. The corner-sharing octahedra tilt angles range from 3–10°. In the thirteenth O2- site, O2- is bonded to four Li1+ and two Mn+3.10+ atoms to form OLi4Mn2 octahedra that share corners with four OLi2Mn4 octahedra, corners with two OLiMn4 square pyramids, edges with nine OLi3Mn3 octahedra, and an edgeedge with one OLiMn4 square pyramid. The corner-sharing octahedra tilt angles range from 8–14°. In the fourteenth O2- site, O2- is bonded to three Li1+ and three Mn+3.10+ atoms to form OLi3Mn3 octahedra that share corners with four OLi4Mn2 octahedra, corners with two OLiMn4 square pyramids, edges with nine OLi4Mn2 octahedra, and edges with two OLiMn4 square pyramids. The corner-sharing octahedra tilt angles range from 4–18°. In the fifteenth O2- site, O2- is bonded to one Li1+ and four Mn+