Materials Data on Li7Mn4O12 by Materials Project
Li7Mn4O12 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 to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four MnO6 octahedra, edges with four MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Li–O bond distances ranging from 1.99–2.20 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four MnO6 octahedra, edges with four MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Li–O bond distances ranging from 2.03–2.35 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four MnO6 octahedra, edges with four MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Li–O bond distances ranging from 1.99–2.20 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 four MnO6 octahedra, edges with four MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Li–O bond distances ranging from 2.02–2.39 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four MnO6 octahedra, edges with four MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Li–O bond distances ranging from 2.02–2.39 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four MnO6 octahedra, edges with four MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Li–O bond distances ranging from 2.02–2.26 Å. In the seventh 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 8–13°. There are a spread of Li–O bond distances ranging from 2.08–2.13 Å. There are four inequivalent Mn+4.25+ sites. In the first Mn+4.25+ site, Mn+4.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. In the second Mn+4.25+ site, Mn+4.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the third Mn+4.25+ site, Mn+4.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There is three shorter (1.92 Å) and three longer (1.93 Å) Mn–O bond length. In the fourth Mn+4.25+ site, Mn+4.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Mn–O bond distances ranging from 1.92–1.94 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two Mn+4.25+ atoms to form OLi4Mn2 octahedra that share corners with three OLi4Mn2 octahedra, corners with three OLi3Mn2 square pyramids, edges with nine OLi4Mn2 octahedra, and edges with three OLi3Mn2 square pyramids. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to four Li1+ and two Mn+4.25+ atoms to form OLi4Mn2 octahedra that share corners with three OLi4Mn2 octahedra, corners with three OLi3Mn2 square pyramids, edges with nine OLi4Mn2 octahedra, and edges with three OLi3Mn2 square pyramids. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to four Li1+ and two Mn+4.25+ atoms to form OLi4Mn2 octahedra that share corners with three OLi4Mn2 octahedra, corners with three OLi3Mn2 square pyramids, edges with nine OLi4Mn2 octahedra, and edges with three OLi3Mn2 square pyramids. The corner-sharing octahedra tilt angles range from 1–7°. In the fourth O2- site, O2- is bonded to three Li1+ and two Mn+4.25+ atoms to form OLi3Mn2 square pyramids that share corners with three OLi4Mn2 octahedra, corners with six OLi3Mn2 square pyramids, edges with three OLi4Mn2 octahedra, and edges with five OLi3Mn2 square pyramids. The corner-sharing octahedra tilt angles range from 1–12°. In the fifth O2- site, O2- is bonded to three Li1+ and two Mn+4.25+ atoms to form OLi3Mn2 square pyramids that share corners with three OLi4Mn2 octahedra, corners with six OLi3Mn2 square pyramids, edges with three OLi4Mn2 octahedra, and edges with five OLi3Mn2 square pyramids. The corner-sharing octahedra tilt angles range from 3–12°. In the sixth O2- site, O2- is bonded to three Li1+ and two Mn+4.25+ atoms to form OLi3Mn2 square pyramids that share corners with three OLi4Mn2 octahedra, corners with six OLi3Mn2 square pyramids, edges with three OLi4Mn2 octahedra, and edges with five OLi3Mn2 square pyramids. The corner-sharing octahedra tilt angles range from 2–12°. In the seventh O2- site, O2- is bonded to four Li1+ and two Mn+4.25+ atoms to form OLi4Mn2 octahedra that share corners with three OLi4Mn2 octahedra, corners with three OLi3Mn2 square pyramids, edges with nine OLi4Mn2 octahedra, and edges with three OLi3Mn2 square pyramids. The corner-sharing octahedra tilt angles range from 1–7°. In the eighth O2- site, O2- is bonded to four Li1+ and two Mn+4.25+ atoms to form OLi4Mn2 octahedra that share corners with three OLi4Mn2 octahedra, corners with three OLi3Mn2 square pyramids, edges with nine OLi4Mn2 octahedra, and edges with three OLi3Mn2 square pyramids. The corner-sharing octahedra tilt angles range from 1–7°. In the ninth O2- site, O2- is bonded to four Li1+ and two Mn+4.25+ atoms to form OLi4Mn2 octahedra that share corners with three OLi4Mn2 octahedra, corners with three OLi3Mn2 square pyramids, edges with nine OLi4Mn2 octahedra, and edges with three OLi3Mn2 square pyramids. The corner-sharing octahedra tilt angles range from 1–7°. In the tenth O2- site, O2- is bonded to three Li1+ and two Mn+4.25+ atoms to form OLi3Mn2 square pyramids that share corners with three OLi4Mn2 octahedra, corners with six OLi3Mn2 square pyramids, edges with three OLi4Mn2 octahedra, and edges with five OLi3Mn2 square pyramids. The corner-sharing octahedra tilt angles range from 2–12°. In the eleventh O2- site, O2- is bonded to three Li1+ and two Mn+4.25+ atoms to form OLi3Mn2 square pyramids that share corners with three OLi4Mn2 octahedra, corners with six OLi3Mn2 square pyramids, edges with three OLi4Mn2 octahedra, and edges with five OLi3Mn2 square pyramids. The corner-sharing octahedra tilt angles range from 2–15°. In the twelfth O2- site, O2- is bonded to three Li1+ and two Mn+4.25+ atoms to form OLi3Mn2 square pyramids that share corners with three OLi4Mn2 octahedra, corners with six OLi3Mn2 square pyramids, edges with three OLi4Mn2 octahedra, and edges with five OLi3Mn2 square pyramids. The corner-sharing octahedra tilt angles range from 1–14°.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1295273
- Report Number(s):
- mp-764763
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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