DOI: 10.17188/1704905
title: Materials Data on Li3MnCoO5 by Materials Project

description: Li3MnCoO5 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one CoO6 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 7–13°. There are a spread of Li–O bond distances ranging from 2.05–2.20 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.48 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–O bond distances ranging from 2.09–2.35 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, corners with four CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–17°. There are a spread of Li–O bond distances ranging from 1.97–2.46 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three MnO6 octahedra, corners with three CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–19°. There are a spread of Li–O bond distances ranging from 1.97–2.31 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Mn–O bond distances ranging from 1.88–2.00 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO6 octahedra, edges with four MnO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Mn–O bond distances ranging from 1.79–2.13 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with five LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–17°. There are a spread of Co–O bond distances ranging from 1.80–2.39 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of Co–O bond distances ranging from 1.82–2.32 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Mn3+ atoms to form a mixture of distorted corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. In the second O2- site, O2- is bonded to five Li1+ and one Mn3+ atom to form a mixture of distorted corner and edge-sharing OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 5–22°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent Co4+ atoms to form OLi4Co2 octahedra that share corners with six OLi4Mn2 octahedra and edges with twelve OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 1–17°. In the fourth O2- site, O2- is bonded to three Li1+ and three Co4+ atoms to form distorted OLi3Co3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 5–17°. In the fifth O2- site, O2- is bonded to three Li1+, two equivalent Mn3+, and one Co4+ atom to form a mixture of distorted corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 2–14°. In the sixth O2- site, O2- is bonded to three Li1+ and three Mn3+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. In the seventh O2- site, O2- is bonded to four Li1+ and two equivalent Mn3+ atoms to form distorted OLi4Mn2 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 2–22°. In the eighth O2- site, O2- is bonded to five Li1+ and one Co4+ atom to form OLi5Co octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the ninth O2- site, O2- is bonded to three Li1+ and three Co4+ atoms to form distorted OLi3Co3 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 5–17°. In the tenth O2- site, O2- is bonded to three Li1+, one Mn3+, and two equivalent Co4+ atoms to form distorted OLi3MnCo2 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–17°.