Materials Data on Li2FeF4 by Materials Project
Li2FeF4 crystallizes in the orthorhombic Pnma 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 four equivalent LiF6 octahedra, corners with four equivalent FeF7 pentagonal bipyramids, edges with four equivalent LiF6 octahedra, and edges with three equivalent FeF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Li–F bond distances ranging from 1.91–2.32 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with six equivalent FeF7 pentagonal bipyramids, edges with four equivalent LiF6 octahedra, an edgeedge with one FeF7 pentagonal bipyramid, and a faceface with one FeF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Li–F bond distances ranging from 1.94–2.20 Å. Fe2+ is bonded to seven F1- atoms to form distorted FeF7 pentagonal bipyramids that share corners with ten LiF6 octahedra, edges with four LiF6 octahedra, a faceface with one LiF6 octahedra, and faces with two equivalent FeF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 24–66°. There are a spread of Fe–F bond distances ranging from 2.09–2.24 Å. There are four 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 two equivalent FLi3Fe tetrahedra, corners with eight FLi3Fe2 trigonal bipyramids, and edges with three FLi3Fe2 trigonal bipyramids. In the second F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent Li1+ and two equivalent Fe2+ atoms. In the third F1- site, F1- is bonded to three equivalent Li1+ and two equivalent Fe2+ atoms to form distorted FLi3Fe2 trigonal bipyramids that share corners with six equivalent FLi3Fe tetrahedra, corners with five equivalent FLi3Fe2 trigonal bipyramids, an edgeedge with one FLi3Fe tetrahedra, and edges with five FLi3Fe2 trigonal bipyramids. In the fourth F1- site, F1- is bonded to three Li1+ and two equivalent Fe2+ atoms to form distorted FLi3Fe2 trigonal bipyramids that share corners with two equivalent FLi3Fe tetrahedra, corners with five equivalent FLi3Fe2 trigonal bipyramids, edges with two equivalent FLi3Fe tetrahedra, and edges with three FLi3Fe2 trigonal bipyramids.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1305217
- Report Number(s):
- mp-777665
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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