DOI: 10.17188/1731421
title: Materials Data on Li7Mn4CoO12 by Materials Project

description: Li7Mn4CoO12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five MnO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Li–O bond distances ranging from 2.03–2.25 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.12–2.37 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 six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Li–O bond distances ranging from 2.02–2.36 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three MnO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Li–O bond distances ranging from 2.02–2.29 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.07–2.63 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with three MnO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Li–O bond distances ranging from 2.01–2.33 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Li–O bond distances ranging from 2.08–2.18 Å. There are four inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Mn–O bond distances ranging from 1.88–2.16 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Mn–O bond distances ranging from 1.80–2.22 Å. In the third Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Mn–O bond distances ranging from 1.97–2.28 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Mn–O bond distances ranging from 1.97–2.35 Å. Co4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Co–O bond distances ranging from 1.77–2.11 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and two equivalent Mn+3.25+ atoms to form distorted OLi3Mn2 square pyramids that share corners with five OLi3Mn3 octahedra, edges with five OLi3Mn3 octahedra, and edges with two equivalent OLi3Mn2 square pyramids. The corner-sharing octahedra tilt angles range from 4–86°. In the second O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form OLi3Mn3 octahedra that share corners with five OLi3Mn3 octahedra, edges with ten OLi3Mn3 octahedra, and edges with two equivalent OLi3Mn2 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form OLi3Mn3 octahedra that share corners with six OLi4Mn2 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fourth O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the fifth O2- site, O2- is bonded to five Li1+ and one Mn+3.25+ atom to form a mixture of corner and edge-sharing OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 3–15°. In the sixth O2- site, O2- is bonded to four Li1+ and two equivalent Co4+ atoms to form OLi4Co2 octahedra that share corners with four OLi4Mn2 octahedra, corners with two equivalent OLi3Mn2 square pyramids, and edges with seven OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 3–13°. In the seventh O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form OLi3Mn3 octahedra that share corners with five OLi3Mn3 octahedra, a cornercorner with one OLi3Mn2 square pyramid, and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles are 2°. In the eighth O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the ninth O2- site, O2- is bonded to four Li1+ and two equivalent Mn+3.25+ atoms to form OLi4Mn2 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. In the tenth O2- site, O2- is bonded to five Li1+ and one Co4+ atom to form OLi5Co octahedra that share corners with five OLi3Mn3 octahedra and edges with ten OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, one Mn+3.25+, and two equivalent Co4+ atoms. In the twelfth O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form OLi3Mn3 octahedra that share corners with four OLi3Mn3 octahedra, corners with two equivalent OLi3Mn2 square pyramids, edges with seven OLi3Mn3 octahedra, and edges with three equivalent OLi3Mn2 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°.