Materials Data on Li2FeCo3O8 by Materials Project
Li2FeCo3O8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There is three shorter (1.92 Å) and one longer (1.99 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, and edges with six equivalent CoO6 octahedra. There are three shorter (2.02 Å) and three longer (2.06 Å) Li–O bond lengths. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There is three shorter (1.89 Å) and one longer (1.97 Å) Fe–O bond length. Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.82–1.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Co+3.67+ atoms to form distorted corner-sharing OLiCo3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Co+3.67+ atoms. In the third O2- site, O2- is bonded to one Li1+, one Fe3+, and two equivalent Co+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiFeCo2 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Fe3+ and three equivalent Co+3.67+ atoms to form distorted OFeCo3 trigonal pyramids that share corners with six OLiCo3 trigonal pyramids and edges with three equivalent OLiFeCo2 trigonal pyramids.
- 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:
- 1282071
- Report Number(s):
- mp-775721
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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