Materials Data on Li2CrO3 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1299576· OSTI ID:1299576

Li2CrO3 is Caswellsilverite-like structured and crystallizes in the monoclinic Cc 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 two equivalent CrO6 octahedra, corners with four LiO6 octahedra, edges with five equivalent CrO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Li–O bond distances ranging from 2.08–2.13 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four LiO6 octahedra, edges with five equivalent CrO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Li–O bond distances ranging from 2.00–2.35 Å. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Cr–O bond distances ranging from 1.88–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Cr4+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Cr4+ atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent Cr4+ atoms to form a mixture of distorted edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 4–12°.

• 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: 1299576
• Report Number(s): mp-770192
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cr-Li-O
Li2CrO3
crystal structure