Materials Data on LiFe2F7 by Materials Project
LiFe2F7 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one LiFe2F7 sheet oriented in the (1, 0, 0) direction. Li1+ is bonded in a see-saw-like geometry to four F1- atoms. There is three shorter (1.96 Å) and one longer (1.98 Å) Li–F bond length. Fe3+ is bonded to six F1- atoms to form a mixture of distorted edge and face-sharing FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 1.85–2.05 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in an L-shaped geometry to two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a water-like geometry to two equivalent Fe3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Fe3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Fe3+ atoms.
- 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:
- 1305078
- Report Number(s):
- mp-777447
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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