Materials Data on Li4Co3O3F4 by Materials Project
Li4Co3O3F4 is alpha Po-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share a cornercorner with one CoO6 octahedra, corners with five LiOF5 octahedra, edges with four equivalent CoO5F octahedra, and edges with eight LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The Li–O bond length is 2.16 Å. There are one shorter (2.06 Å) and four longer (2.09 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share a cornercorner with one CoO5F octahedra, corners with five LiOF5 octahedra, and edges with twelve LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Li–F bond distances ranging from 2.01–2.09 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to five O2- and one F1- atom to form CoO5F octahedra that share a cornercorner with one LiF6 octahedra, corners with five equivalent CoO5F octahedra, edges with four equivalent LiOF5 octahedra, and edges with eight CoO5F octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (2.09 Å) and one longer (2.22 Å) Co–O bond lengths. The Co–F bond length is 2.26 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent LiOF5 octahedra, corners with four equivalent CoO6 octahedra, and edges with twelve CoO5F octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.09 Å) and two longer (2.26 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and five Co2+ atoms to form OLiCo5 octahedra that share a cornercorner with one FLi6 octahedra, corners with five equivalent OLiCo5 octahedra, edges with four equivalent FLi5Co octahedra, and edges with eight OLiCo5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to six Co2+ atoms to form OCo6 octahedra that share corners with two equivalent FLi5Co octahedra, corners with four equivalent OCo6 octahedra, and edges with twelve OLiCo5 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to five Li1+ and one Co2+ atom to form FLi5Co octahedra that share a cornercorner with one OCo6 octahedra, corners with five FLi5Co octahedra, edges with four equivalent OLiCo5 octahedra, and edges with eight FLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share a cornercorner with one OLiCo5 octahedra, corners with five FLi5Co octahedra, and edges with twelve FLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
- 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:
- 1294117
- Report Number(s):
- mp-763954
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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