Materials Data on Li3Cr2(CoO4)2 by Materials Project
Li3Cr2(CoO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are four shorter (2.14 Å) and two longer (2.15 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CrO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are four shorter (2.08 Å) and two longer (2.10 Å) Li–O bond lengths. There are two inequivalent Cr+4.50+ sites. In the first Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with two equivalent CrO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. There is four shorter (1.91 Å) and two longer (1.96 Å) Cr–O bond length. In the second Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are two shorter (2.01 Å) and four longer (2.02 Å) Cr–O bond lengths. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There is four shorter (1.95 Å) and two longer (1.96 Å) Co–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, two Cr+4.50+, and one Co2+ atom to form OLi2Cr2Co square pyramids that share corners with nine OLi2CrCo2 square pyramids, edges with four equivalent OLi3CrCo2 octahedra, and edges with four OLi2CrCo2 square pyramids. In the second O2- site, O2- is bonded to three Li1+, one Cr+4.50+, and two equivalent Co2+ atoms to form OLi3CrCo2 octahedra that share corners with six equivalent OLi3CrCo2 octahedra and edges with twelve OLi2CrCo2 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to two equivalent Li1+, one Cr+4.50+, and two equivalent Co2+ atoms to form OLi2CrCo2 square pyramids that share corners with nine OLi2CrCo2 square pyramids, edges with four equivalent OLi3CrCo2 octahedra, and edges with four equivalent OLi2Cr2Co square 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:
- 1293213
- Report Number(s):
- mp-763114
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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