Materials Data on LiCu5F12 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1288888· OSTI ID:1288888

LiCu5F12 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with eight equivalent CuF6 octahedra and edges with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are four shorter (2.04 Å) and two longer (2.09 Å) Li–F bond lengths. There are three inequivalent Cu+2.20+ sites. In the first Cu+2.20+ site, Cu+2.20+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with eight CuF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one CuF6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Cu–F bond distances ranging from 1.94–2.08 Å. In the second Cu+2.20+ site, Cu+2.20+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent CuF6 octahedra, and edges with two CuF6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Cu–F bond distances ranging from 1.96–2.01 Å. In the third Cu+2.20+ site, Cu+2.20+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are four shorter (2.00 Å) and two longer (2.05 Å) Cu–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Cu+2.20+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu+2.20+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.20+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu+2.20+ 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: 1288888
• Report Number(s): mp-753031
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-F-Li
LiCu5F12
crystal structure