Materials Data on Li2Cu2F7 by Materials Project

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

DOI:https://doi.org/10.17188/1292531· OSTI ID:1292531

Li2Cu2F7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form distorted LiF5 square pyramids that share corners with two equivalent CuF6 octahedra, edges with two equivalent CuF6 octahedra, and edges with two equivalent LiF5 square pyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Li–F bond distances ranging from 1.96–2.05 Å. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three F1- atoms. There is two shorter (1.85 Å) and one longer (1.86 Å) Li–F bond length. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra, edges with two equivalent CuF6 octahedra, and edges with two equivalent LiF5 square pyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cu–F bond distances ranging from 1.87–2.06 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with two equivalent LiF5 square pyramids, and edges with two equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cu–F bond distances ranging from 1.87–2.10 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Cu+2.50+ atom. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Cu+2.50+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.50+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Cu+2.50+ atom. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Cu+2.50+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu+2.50+ atoms. In the seventh F1- site, F1- is bonded in a water-like geometry to two equivalent Cu+2.50+ 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: 1292531
• Report Number(s): mp-762266
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-F-Li
Li2Cu2F7
crystal structure