Materials Data on Li6CuF8 by Materials Project

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

DOI:https://doi.org/10.17188/1288910· OSTI ID:1288910

Li6CuF8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent LiF6 octahedra, edges with two equivalent CuF6 octahedra, and edges with eight equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. All Li–F bond lengths are 2.07 Å. Cu2+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share edges with twelve equivalent LiF6 octahedra. All Cu–F bond lengths are 2.02 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to six equivalent Li1+ atoms to form FLi6 octahedra that share corners with six equivalent FLi6 octahedra and edges with twelve equivalent FLi4Cu square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second F1- site, F1- is bonded to four equivalent Li1+ and one Cu2+ atom to form FLi4Cu square pyramids that share corners with nine equivalent FLi4Cu square pyramids, edges with four equivalent FLi6 octahedra, and edges with four equivalent FLi4Cu 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: 1288910
• Report Number(s): mp-753139
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-F-Li
Li6CuF8
crystal structure