DOI: 10.17188/1664354
title: Materials Data on Li7Mn2(CoO4)3 by Materials Project

description: Li7Mn2(CoO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.71–2.64 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six CoO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Li–O bond distances ranging from 1.75–2.41 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three equivalent CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 1.71–2.45 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three equivalent CoO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Li–O bond distances ranging from 1.69–2.47 Å. In the fifth 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 1.74–2.58 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Li–O bond distances ranging from 1.79–2.45 Å. In the seventh Li1+ site, Li1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.76–2.34 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with three equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Mn–O bond distances ranging from 1.61–2.17 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent MnO6 octahedra, edges with four LiO6 octahedra, and edges with four equivalent CoO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.62–2.15 Å. There are three inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six LiO6 octahedra, edges with two LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Co–O bond distances ranging from 1.79–2.28 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with three equivalent LiO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Co–O bond distances ranging from 1.76–2.27 Å. In the third Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Co–O bond distances ranging from 1.76–2.25 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Mn+4.50+ atoms to form a mixture of distorted corner and edge-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.67+ atoms to form distorted OLi3MnCo2 octahedra that share corners with three equivalent OLi3Co3 octahedra and edges with five OLi3MnCo2 octahedra. The corner-sharing octahedral tilt angles are 5°. In the third O2- site, O2- is bonded to three Li1+ and three Co+2.67+ atoms to form distorted OLi3Co3 octahedra that share corners with six OLi5Mn octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. In the fourth O2- site, O2- is bonded to five Li1+ and one Mn+4.50+ atom to form distorted OLi5Mn octahedra that share corners with three equivalent OLi5Mn octahedra and edges with nine OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two equivalent Mn+4.50+, and one Co+2.67+ atom. In the sixth O2- site, O2- is bonded to three Li1+ and three Co+2.67+ atoms to form a mixture of distorted corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two equivalent Mn+4.50+, and one Co+2.67+ atom. In the eighth O2- site, O2- is bonded to three Li1+ and three Co+2.67+ atoms to form distorted OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with ten OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the ninth O2- site, O2- is bonded to five Li1+ and one Mn+4.50+ atom to form distorted OLi5Mn octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, one Mn+4.50+, and two equivalent Co+2.67+ atoms. In the eleventh O2- site, O2- is bonded to three Li1+ and three Co+2.67+ atoms to form distorted OLi3Co3 octahedra that share corners with three equivalent OLi3Co3 octahedra and edges with eleven OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the twelfth O2- site, O2- is bonded to four Li1+ and two equivalent Mn+4.50+ atoms to form distorted OLi4Mn2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°.