Materials Data on Li3Cr2Fe3O10 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1744868· OSTI ID:1744868

Li3Cr2Fe3O10 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 six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent CrO6 octahedra, corners with three equivalent FeO6 octahedra, edges with two FeO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–19°. There are a spread of Li–O bond distances ranging from 2.11–2.30 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Li–O bond distances ranging from 1.97–2.36 Å. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with four FeO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Cr–O bond distances ranging from 1.82–2.09 Å. There are two 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 LiO6 octahedra, corners with two equivalent CrO6 octahedra, corners with two equivalent FeO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Fe–O bond distances ranging from 2.01–2.08 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three equivalent LiO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–19°. There are a spread of Fe–O bond distances ranging from 2.00–2.15 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Cr4+, and three Fe3+ atoms to form a mixture of edge and corner-sharing OLiCrFe3 square pyramids. In the second O2- site, O2- is bonded to three Li1+ and two equivalent Cr4+ atoms to form a mixture of edge and corner-sharing OLi3Cr2 square pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Cr4+ and three Fe3+ atoms. In the fourth O2- site, O2- is bonded to two Li1+, one Cr4+, and two Fe3+ atoms to form OLi2CrFe2 square pyramids that share corners with six OLi3Cr2 square pyramids and edges with seven OLiCrFe3 square pyramids. In the fifth O2- site, O2- is bonded to three Li1+, one Cr4+, and one Fe3+ atom to form a mixture of edge and corner-sharing OLi3CrFe square pyramids.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1744868
• Report Number(s): mp-1177772
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cr-Fe-Li-O
Li3Cr2Fe3O10
crystal structure