Materials Data on Li3CoOF3 by Materials Project
Li3CoOF3 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six LiF6 octahedra, edges with two equivalent CoO3F3 octahedra, and edges with ten LiF6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Li–F bond distances ranging from 1.99–2.11 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two CoO3F3 octahedra, corners with four LiF6 octahedra, and edges with twelve LiF6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Li–F bond distances ranging from 2.01–2.11 Å. In the third Li1+ site, Li1+ is bonded to four O2- and two F1- atoms to form LiO4F2 octahedra that share corners with two LiF6 octahedra, corners with four CoO3F3 octahedra, edges with six LiO4F2 octahedra, and edges with six CoO3F3 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Li–O bond distances ranging from 2.09–2.13 Å. There are one shorter (2.19 Å) and one longer (2.20 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with three LiF6 octahedra, corners with three CoO3F3 octahedra, edges with three equivalent CoO3F3 octahedra, and edges with nine LiF6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. The Li–O bond length is 2.00 Å. There are a spread of Li–F bond distances ranging from 2.06–2.16 Å. In the fifth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six LiF6 octahedra, edges with two equivalent CoO3F3 octahedra, and edges with ten LiF6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Li–F bond distances ranging from 1.99–2.11 Å. In the sixth Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with three LiF6 octahedra, corners with three CoO3F3 octahedra, edges with three equivalent CoO3F3 octahedra, and edges with nine LiF6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. The Li–O bond length is 2.01 Å. There are a spread of Li–F bond distances ranging from 2.06–2.16 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to three O2- and three F1- atoms to form CoO3F3 octahedra that share corners with six LiF6 octahedra, edges with four CoO3F3 octahedra, and edges with eight LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Co–O bond distances ranging from 1.99–2.07 Å. There are a spread of Co–F bond distances ranging from 2.20–2.24 Å. In the second Co2+ site, Co2+ is bonded to three O2- and three F1- atoms to form CoO3F3 octahedra that share corners with six LiF6 octahedra, edges with four CoO3F3 octahedra, and edges with eight LiF6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Co–O bond distances ranging from 1.99–2.07 Å. There are a spread of Co–F bond distances ranging from 2.21–2.23 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Co2+ atoms to form OLi3Co3 octahedra that share corners with two equivalent OLi3Co3 octahedra, corners with four FLi5Co octahedra, edges with five OLi3Co3 octahedra, and edges with seven FLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the second O2- site, O2- is bonded to three Li1+ and three Co2+ atoms to form OLi3Co3 octahedra that share corners with two equivalent OLi3Co3 octahedra, corners with four FLi6 octahedra, edges with five OLi3Co3 octahedra, and edges with seven FLi5Co octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share a cornercorner with one OLi3Co3 octahedra, corners with five FLi5Co octahedra, and edges with twelve FLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second F1- site, F1- is bonded to five Li1+ and one Co2+ atom to form FLi5Co octahedra that share a cornercorner with one OLi3Co3 octahedra, corners with five FLi6 octahedra, edges with two equivalent OLi3Co3 octahedra, and edges with ten FLi6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the third F1- site, F1- is bonded to four Li1+ and two equivalent Co2+ atoms to form FLi4Co2 octahedra that share corners with two equivalent OLi3Co3 octahedra, corners with four FLi6 octahedra, edges with five OLi3Co3 octahedra, and edges with seven FLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the fourth F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share a cornercorner with one OLi3Co3 octahedra, corners with five FLi6 octahedra, and edges with twelve FLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth F1- site, F1- is bonded to five Li1+ and one Co2+ atom to form FLi5Co octahedra that share a cornercorner with one OLi3Co3 octahedra, corners with five FLi5Co octahedra, edges with two equivalent OLi3Co3 octahedra, and edges with ten FLi6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the sixth F1- site, F1- is bonded to four Li1+ and two equivalent Co2+ atoms to form FLi4Co2 octahedra that share corners with two equivalent OLi3Co3 octahedra, corners with four FLi5Co octahedra, edges with five OLi3Co3 octahedra, and edges with seven FLi6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°.
- 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:
- 1294206
- Report Number(s):
- mp-764000
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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