Materials Data on Li3Mn2(CoO4)2 by Materials Project
Li3Mn2(CoO4)2 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 corners with six 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 9–11°. There are a spread of Li–O bond distances ranging from 2.04–2.08 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six 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 7–9°. There are four shorter (2.18 Å) and two longer (2.19 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.18–2.21 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 MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There is four shorter (1.95 Å) and two longer (1.97 Å) Mn–O bond length. 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 CoO6 octahedra, and edges with six LiO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.94 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six 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 2.07–2.10 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six 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 7–9°. There are a spread of Co–O bond distances ranging from 1.95–1.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Mn+4.50+, and two Co2+ atoms to form OLi2MnCo2 square pyramids that share corners with nine OLi2Mn2Co square pyramids, edges with four equivalent OLi3MnCo2 octahedra, and edges with four OLi2Mn2Co square pyramids. In the second O2- site, O2- is bonded to two Li1+, two Mn+4.50+, and one Co2+ atom to form OLi2Mn2Co square pyramids that share corners with nine OLi2Mn2Co square pyramids, edges with four equivalent OLi3MnCo2 octahedra, and edges with four OLi2Mn2Co square pyramids. In the third O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co2+ atoms to form OLi3MnCo2 octahedra that share corners with six equivalent OLi3MnCo2 octahedra and edges with twelve OLi2Mn2Co square pyramids. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to two Li1+, two Mn+4.50+, and one Co2+ atom to form OLi2Mn2Co square pyramids that share corners with nine OLi2Mn2Co square pyramids, edges with four equivalent OLi3MnCo2 octahedra, and edges with four OLi2Mn2Co square pyramids.