Materials Data on Li2FeF4 by Materials Project

Dataset · Fri Jul 21 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1305100· OSTI ID:1305100

Li2FeF4 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent FeF6 octahedra, corners with four equivalent LiF4 tetrahedra, edges with three equivalent LiF6 octahedra, and edges with four equivalent FeF6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Li–F bond distances ranging from 1.97–2.34 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent FeF6 octahedra, and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–62°. There is two shorter (1.90 Å) and two longer (1.92 Å) Li–F bond length. Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with four equivalent LiF4 tetrahedra, edges with three equivalent FeF6 octahedra, and edges with four equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Fe–F bond distances ranging from 1.95–2.25 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and one Fe2+ atom to form distorted FLi3Fe tetrahedra that share corners with three equivalent FLi2Fe3 square pyramids, corners with six equivalent FLi3Fe tetrahedra, edges with two equivalent FLi2Fe3 square pyramids, and an edgeedge with one FLi3Fe tetrahedra. In the second F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Fe2+ atom. In the third F1- site, F1- is bonded to two equivalent Li1+ and three equivalent Fe2+ atoms to form FLi2Fe3 square pyramids that share corners with six equivalent FLi3Fe tetrahedra, edges with four equivalent FLi2Fe3 square pyramids, and edges with four equivalent FLi3Fe tetrahedra.

• 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: 1305100
• Report Number(s): mp-777466
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-Fe-Li
Li2FeF4
crystal structure