Materials Data on LiFeF4 by Materials Project
LiFeF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four equivalent FeF6 octahedra and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Li–F bond distances ranging from 1.86–1.97 Å. Fe3+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share corners with two equivalent FeF6 octahedra, corners with four equivalent LiF4 tetrahedra, and edges with two equivalent FeF6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Fe–F bond distances ranging from 1.85–2.32 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Fe3+ atoms. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Fe3+ atom.
- 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:
- 1305241
- Report Number(s):
- mp-777679
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on LiFeF4 by Materials Project
Materials Data on LiFeF4 by Materials Project