Materials Data on Li6Co2OF11 by Materials Project
Li6Co2OF11 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 in a 1-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.69–2.63 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.67–2.53 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.63–1.99 Å. In the fourth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.83–2.11 Å. In the fifth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to seven F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.55 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.73–2.18 Å. There are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded in a distorted rectangular see-saw-like geometry to one O2- and three F1- atoms. The Co–O bond length is 1.62 Å. There are a spread of Co–F bond distances ranging from 1.62–1.95 Å. In the second Co+3.50+ site, Co+3.50+ is bonded in a 2-coordinate geometry to one O2- and five F1- atoms. The Co–O bond length is 2.16 Å. There are a spread of Co–F bond distances ranging from 1.77–2.30 Å. O2- is bonded in a 1-coordinate geometry to two Co+3.50+ and one F1- atom. The O–F bond length is 2.06 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Li1+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three Li1+ and one Co+3.50+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Co+3.50+ atom. In the fourth F1- site, F1- is bonded in a distorted water-like geometry to two Li1+ atoms. In the fifth F1- site, F1- is bonded in a distorted water-like geometry to one Li1+ and one Co+3.50+ atom. In the sixth F1- site, F1- is bonded in a distorted water-like geometry to two Li1+ and one Co+3.50+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Li1+ and one Co+3.50+ atom. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to three Li1+, one Co+3.50+, and one O2- atom. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to four Li1+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Co+3.50+ atom. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to three Li1+ and one Co+3.50+ atom.
- 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:
- 1294380
- Report Number(s):
- mp-764088
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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