Materials Data on Li4MnCo3O8 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1653660· OSTI ID:1653660

Li4MnCo3O8 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.06–2.19 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–O bond distances ranging from 2.10–2.31 Å. Mn2+ 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 equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are four shorter (1.98 Å) and two longer (2.14 Å) Mn–O bond lengths. There are two inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Co–O bond distances ranging from 2.00–2.08 Å. In the second Co+3.33+ site, Co+3.33+ 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 equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There is four shorter (1.95 Å) and two longer (1.98 Å) Co–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three equivalent Co+3.33+ atoms to form OLi3Co3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co+3.33+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O2- site, O2- is bonded to three Li1+ and three equivalent Co+3.33+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co+3.33+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1653660
• Report Number(s): mp-1174080
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-Li-Mn-O
Li4MnCo3O8
crystal structure