Materials Data on LiCoOF2 by Materials Project
LiCoOF2 is Ilmenite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two equivalent O2- and four F1- atoms to form distorted LiO2F4 octahedra that share corners with nine CoO2F4 octahedra, edges with three equivalent LiO2F4 octahedra, and a faceface with one CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are one shorter (2.05 Å) and one longer (2.24 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 2.00–2.34 Å. In the second Li1+ site, Li1+ is bonded to two equivalent O2- and four F1- atoms to form distorted LiO2F4 octahedra that share corners with nine CoO2F4 octahedra, edges with three equivalent LiO2F4 octahedra, and a faceface with one CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 42–63°. There are one shorter (2.07 Å) and one longer (2.24 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.97–2.30 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with nine LiO2F4 octahedra, edges with three equivalent CoO2F4 octahedra, and a faceface with one LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 42–63°. There is one shorter (1.77 Å) and one longer (2.00 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 1.99–2.16 Å. In the second Co3+ site, Co3+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with nine LiO2F4 octahedra, edges with three equivalent CoO2F4 octahedra, and a faceface with one LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. There is one shorter (1.78 Å) and one longer (2.00 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.00–2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+ and two Co3+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+ and two Co3+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Li1+ and two Co3+ atoms to form distorted edge-sharing FLi2Co2 trigonal pyramids. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Co3+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Co3+ atoms. In the fourth F1- site, F1- is bonded in a distorted see-saw-like geometry to two equivalent Li1+ and two Co3+ atoms.
- 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:
- 1308299
- Report Number(s):
- mp-849507
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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