Materials Data on Li3CrFe3O8 by Materials Project
Li3CrFe3O8 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with seven FeO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two FeO6 octahedra, edges with four LiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–47°. There are a spread of Li–O bond distances ranging from 2.01–2.23 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with seven FeO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two FeO6 octahedra, edges with four LiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–47°. There are a spread of Li–O bond distances ranging from 2.00–2.24 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with seven FeO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two FeO6 octahedra, edges with four LiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–47°. There are a spread of Li–O bond distances ranging from 2.01–2.25 Å. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six FeO6 octahedra, edges with three FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–O bond distances ranging from 1.95–2.02 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with seven LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with two LiO6 octahedra, edges with four FeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–50°. There are a spread of Fe–O bond distances ranging from 2.02–2.08 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with seven LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with two LiO6 octahedra, edges with four FeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–51°. There are a spread of Fe–O bond distances ranging from 2.02–2.08 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with seven LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with two LiO6 octahedra, edges with four FeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–51°. There are a spread of Fe–O bond distances ranging from 2.01–2.08 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Cr4+, and two Fe3+ atoms to form distorted OLi2CrFe2 square pyramids that share corners with nine OLi2CrFe2 square pyramids, edges with two equivalent OLi3Fe3 octahedra, and edges with four OLi2CrFe2 square pyramids. In the second O2- site, O2- is bonded to two Li1+, one Cr4+, and two Fe3+ atoms to form OLi2CrFe2 square pyramids that share corners with nine OLi2CrFe2 square pyramids, edges with two equivalent OLi3Fe3 octahedra, and edges with four OLi2CrFe2 square pyramids. In the third O2- site, O2- is bonded to two Li1+, one Cr4+, and two Fe3+ atoms to form distorted OLi2CrFe2 square pyramids that share corners with nine OLi2CrFe2 square pyramids, edges with two equivalent OLi3Fe3 octahedra, and edges with four OLi2CrFe2 square pyramids. In the fourth O2- site, O2- is bonded to three Li1+ and three Fe3+ atoms to form edge-sharing OLi3Fe3 octahedra. In the fifth O2- site, O2- is bonded to two Li1+, one Cr4+, and two Fe3+ atoms to form distorted OLi2CrFe2 square pyramids that share corners with nine OLi2CrFe2 square pyramids, edges with two equivalent OLi3Fe3 octahedra, and edges with four OLi2CrFe2 square pyramids. In the sixth O2- site, O2- is bonded to two Li1+, one Cr4+, and two Fe3+ atoms to form OLi2CrFe2 square pyramids that share corners with nine OLi2CrFe2 square pyramids, edges with two equivalent OLi3Fe3 octahedra, and edges with four OLi2CrFe2 square pyramids. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Fe3+ atoms. In the eighth O2- site, O2- is bonded to two Li1+, one Cr4+, and two Fe3+ atoms to form OLi2CrFe2 square pyramids that share corners with nine OLi2CrFe2 square pyramids, edges with two equivalent OLi3Fe3 octahedra, and edges with four OLi2CrFe2 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:
- 1294097
- Report Number(s):
- mp-763933
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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