Materials Data on LiFeSO4F by Materials Project
LiFeSO4F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 2.05–2.39 Å. The Li–F bond length is 1.89 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with two equivalent FeO4F2 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.17 Å) and two longer (2.20 Å) Fe–O bond lengths. Both Fe–F bond lengths are 2.03 Å. In the second Fe2+ site, Fe2+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with two equivalent FeO4F2 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.17 Å) and two longer (2.18 Å) Fe–O bond lengths. Both Fe–F bond lengths are 2.04 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 32–53°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe2+, and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one S6+ atom. F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ 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:
- 1313220
- Report Number(s):
- mp-943492
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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