Materials Data on Li8FeCo9O20 by Materials Project
Li8FeCo9O20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four 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 FeO6 octahedra, corners with five CoO6 octahedra, an edgeedge with one FeO6 octahedra, edges with four LiO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, an edgeedge with one FeO6 octahedra, edges with five LiO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Li–O bond distances ranging from 2.07–2.20 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–O bond distances ranging from 2.07–2.21 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–O bond distances ranging from 2.06–2.18 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Fe–O bond distances ranging from 1.92–1.95 Å. There are five inequivalent Co+3.22+ sites. In the first Co+3.22+ site, Co+3.22+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Co–O bond distances ranging from 1.90–1.95 Å. In the second Co+3.22+ site, Co+3.22+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four CoO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. In the third Co+3.22+ site, Co+3.22+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, edges with five LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Co–O bond distances ranging from 1.89–1.94 Å. In the fourth Co+3.22+ site, Co+3.22+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with five LiO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Co–O bond distances ranging from 1.90–1.96 Å. In the fifth Co+3.22+ site, Co+3.22+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There is two shorter (1.92 Å) and four longer (1.93 Å) Co–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three Co+3.22+ atoms to form OLi2Co3 square pyramids that share corners with two OLi3Co3 octahedra, corners with seven OLi2FeCo2 square pyramids, edges with six OLi3Co3 octahedra, and edges with two OLi2Co3 square pyramids. The corner-sharing octahedra tilt angles range from 2–4°. In the second O2- site, O2- is bonded to two Li1+, one Fe3+, and two equivalent Co+3.22+ atoms to form OLi2FeCo2 square pyramids that share corners with two OLi3Co3 octahedra, corners with seven OLi2Co3 square pyramids, edges with five OLi3Co3 octahedra, and edges with three OLi2FeCo2 square pyramids. The corner-sharing octahedra tilt angles range from 2–5°. In the third O2- site, O2- is bonded to three Li1+ and three Co+3.22+ atoms to form OLi3Co3 octahedra that share corners with two OLi3FeCo2 octahedra, corners with four OLi2Co3 square pyramids, edges with five OLi3Co3 octahedra, and edges with seven OLi2Co3 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. In the fourth O2- site, O2- is bonded to two Li1+, one Fe3+, and two Co+3.22+ atoms to form OLi2FeCo2 square pyramids that share corners with three OLi3Co3 octahedra, corners with six OLi2Co3 square pyramids, edges with four OLi3FeCo2 octahedra, and edges with four OLi2FeCo2 square pyramids. The corner-sharing octahedra tilt angles range from 1–5°. In the fifth O2- site, O2- is bonded to three Li1+, one Fe3+, and two Co+3.22+ atoms to form OLi3FeCo2 octahedra that share corners with three OLi3Co3 octahedra, corners with three OLi2FeCo2 square pyramids, edges with four OLi3Co3 octahedra, and edges with eight OLi2Co3 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. In the sixth O2- site, O2- is bonded to three Li1+ and three Co+3.22+ atoms to form OLi3Co3 octahedra that share corners with two OLi3FeCo2 octahedra, corners with four OLi2Co3 square pyramids, edges with five OLi3Co3 octahedra, and edges with seven OLi2FeCo2 square pyramids. The corner-sharing octahedra tilt angles range from 1–5°. In the seventh O2- site, O2- is bonded to two Li1+ and three Co+3.22+ atoms to form OLi2Co3 square pyramids that share corners with three OLi3FeCo2 octahedra, corners with six OLi2Co3 square pyramids, edges with four OLi3Co3 octahedra, and edges with four OLi2Co3 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. In the eighth O2- site, O2- is bonded to two Li1+ and three Co+3.22+ atoms to form OLi2Co3 square pyramids that share corners with two OLi3Co3 octahedra, corners with seven OLi2FeCo2 square pyramids, edges with six OLi3FeCo2 octahedra, and edges with two OLi2FeCo2 square pyramids. The corner-sharing octahedra tilt angles range from 2–5°. In the ninth O2- site, O2- is bonded to three Li1+ and three Co+3.22+ atoms to form OLi3Co3 octahedra that share corners with three OLi3Co3 octahedra, corners with three OLi2FeCo2 square pyramids, edges with four OLi3Co3 octahedra, and edges with eight OLi2Co3 square pyramids. The corner-sharing octahedra tilt angles range from 0–5°. In the tenth O2- site, O2- is bonded to two Li1+ and three Co+3.22+ atoms to form OLi2Co3 square pyramids that share corners with two OLi3Co3 octahedra, corners with seven OLi2Co3 square pyramids, edges with five OLi3Co3 octahedra, and edges with three OLi2Co3 square pyramids. The corner-sharing octahedra tilt angles range from 3–5°.
- 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:
- 1295372
- Report Number(s):
- mp-764865
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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