Materials Data on Li4Mn3O7 by Materials Project

Li4Mn3O7 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five 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, corners with five MnO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.05–2.29 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 five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.09–2.56 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four MnO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.11–2.18 Å. In the fourth 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 five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Li–O bond distances ranging from 2.05–2.19 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 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 6–10°. There are a spread of Li–O bond distances ranging from 2.05–2.24 Å. There are three inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ 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 1–10°. There are a spread of Mn–O bond distances ranging from 1.88–2.05 Å. In the second Mn+3.33+ site, Mn+3.33+ 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 4–10°. There are a spread of Mn–O bond distances ranging from 1.95–2.28 Å. In the third Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Mn–O bond distances ranging from 1.92–2.36 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two Mn+3.33+ atoms to form a mixture of corner and edge-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O2- site, O2- is bonded to three Li1+ and three Mn+3.33+ 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 0–6°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent Mn+3.33+ atoms to form a mixture of corner and edge-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fourth O2- site, O2- is bonded to four Li1+ and two Mn+3.33+ atoms to form a mixture of corner and edge-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifth O2- site, O2- is bonded to three Li1+ and three Mn+3.33+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the sixth O2- site, O2- is bonded to three Li1+ and three Mn+3.33+ atoms to form distorted OLi3Mn3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the seventh O2- site, O2- is bonded to three Li1+ and three Mn+3.33+ 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 2–6°.