Materials Data on Li2Fe3CuO8 by Materials Project

Dataset · Thu Jun 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1665503· OSTI ID:1665503

Li2Fe3CuO8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li is bonded to six O atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are two shorter (2.15 Å) and four longer (2.19 Å) Li–O bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are two shorter (2.04 Å) and four longer (2.05 Å) Fe–O bond lengths. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share edges with two equivalent CuO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent FeO6 octahedra. There is four shorter (1.94 Å) and two longer (1.99 Å) Fe–O bond length. Cu is bonded to six O atoms to form CuO6 octahedra that share edges with four equivalent LiO6 octahedra and edges with six FeO6 octahedra. There is two shorter (1.91 Å) and four longer (2.00 Å) Cu–O bond length. There are three inequivalent O sites. In the first O site, O is bonded to two equivalent Li, two equivalent Fe, and one Cu atom to form OLi2Fe2Cu square pyramids that share corners with five equivalent OLi2Fe2Cu square pyramids and edges with four equivalent OLi2Fe3 square pyramids. In the second O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Cu atom. In the third O site, O is bonded to two equivalent Li and three Fe atoms to form OLi2Fe3 square pyramids that share corners with five equivalent OLi2Fe3 square pyramids and edges with four equivalent OLi2Fe2Cu 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: 1665503
• Report Number(s): mp-1178069
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Fe-Li-O
Li2Fe3CuO8
crystal structure