Materials Data on Li2Mn2CoO6 by Materials Project

Abstract

Li2Mn2CoO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three 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 CoO6 octahedra, corners with five equivalent MnO6 octahedra, edges with two CoO6 octahedra, edges with three LiO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Li–O bond distances ranging from 2.04–2.28 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent CoO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Li–O bond distances ranging from 2.12–2.29 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent CoO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Li–O bond distances ranging from 2.12–2.28 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 a cornercorner with one LiO6 octahedra, edges with two CoO6 octahedra, edges with four MnO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Mn–O bond distances ranging from 1.90–1.99 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two CoO6 octahedra, edges with three LiO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Mn–O bond distances ranging from 1.95–2.25 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Co–O bond distances ranging from 1.93–1.99 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Co–O bond distances ranging from 1.94–1.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn3+, and two Co4+ atoms to form OLi3MnCo2 octahedra that share corners with four equivalent OLi3MnCo2 octahedra, corners with two OLi2Mn2Co square pyramids, and edges with ten OLi2MnCo2 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two Li1+, one Mn3+, and two Co4+ atoms to form OLi2MnCo2 square pyramids that share corners with eight OLi2MnCo2 square pyramids, edges with four equivalent OLi3MnCo2 octahedra, and edges with three OLi2Mn3 square pyramids. In the third O2- site, O2- is bonded to two Li1+ and three Mn3+ atoms to form OLi2Mn3 square pyramids that share a cornercorner with one OLi3MnCo2 octahedra, corners with six OLi2MnCo2 square pyramids, edges with two equivalent OLi3MnCo2 octahedra, and edges with five OLi2MnCo2 square pyramids. The corner-sharing octahedral tilt angles are 5°. In the fourth O2- site, O2- is bonded to two Li1+ and three Mn3+ atoms to form OLi2Mn3 square pyramids that share corners with five OLi2MnCo2 square pyramids, edges with two equivalent OLi3MnCo2 octahedra, and edges with six OLi2MnCo2 square pyramids. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn3+, and one Co4+ atom. In the sixth O2- site, O2- is bonded to two equivalent Li1+, two Mn3+, and one Co4+ atom to form OLi2Mn2Co square pyramids that share a cornercorner with one OLi3MnCo2 octahedra, corners with six OLi2MnCo2 square pyramids, edges with two equivalent OLi3MnCo2 octahedra, and edges with five OLi2MnCo2 square pyramids. The corner-sharing octahedral tilt angles are 9°.