Materials Data on LiFe2Rh3O8 by Materials Project

Dataset · Mon May 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1750870· OSTI ID:1750870

LiFe2Rh3O8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with nine equivalent RhO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. All Li–O bond lengths are 2.03 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 three equivalent LiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, and edges with six equivalent RhO6 octahedra. There are three shorter (2.02 Å) and three longer (2.10 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with nine equivalent RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There is three shorter (1.95 Å) and one longer (1.97 Å) Fe–O bond length. Rh3+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.03–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Rh3+ atoms to form distorted corner-sharing OLiRh3 trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Fe3+, and two equivalent Rh3+ atoms. In the third O2- site, O2- is bonded to one Fe3+ and three equivalent Rh3+ atoms to form distorted corner-sharing OFeRh3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two equivalent Rh3+ atoms.

• 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: 1750870
• Report Number(s): mp-1222530
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Li-O-Rh
LiFe2Rh3O8
crystal structure