Li2Fe2OF6
This compound is an inorganic material belonging to the oxyfluoride class of substances. It is primarily studied for its potential role as a cathode material in advanced battery technologies.
FFeLiO
Overview
Key Properties
Cross-validated computational properties for Li2Fe2OF6, aggregated across 3 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
2.33 eV
Range across DFT structures
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
0.044 eV/atom
Best (lowest) across sources
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
5
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for Li2Fe2OF6, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 2.33 | 0.0437 | -6.046 | 3.43 |
| P-1 (No. 2) | — | — | — | — | — |
| P-1 (No. 2) | Triclinic | — | — | — | 3.62 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.43 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.57 |
Uses
Applications
Where Li2Fe2OF6 is used.
Battery researchEnergy storage materials development
Reference
Frequently Asked Questions
Common questions about Li2Fe2OF6, answered from cross-validated data.
What is Li2Fe2OF6?
This compound is an inorganic material belonging to the oxyfluoride class of substances. It is primarily studied for its potential role as a cathode material in advanced battery technologies.
More questions
What is Li2Fe2OF6 used for?
Li2Fe2OF6 is used in battery research and energy storage materials development.
What is the band gap of Li2Fe2OF6?
Li2Fe2OF6 has a DFT-computed band gap of 2.33 eV across 5 reported structures.
Is Li2Fe2OF6 a metal, semiconductor, or insulator?
With a band gap up to 2.33 eV it is a semiconductor.
Is Li2Fe2OF6 thermodynamically stable?
Li2Fe2OF6 has a lowest energy above hull of 0.044 eV/atom (metastable).
What is the crystal structure of Li2Fe2OF6?
The lowest-energy reported polymorph of Li2Fe2OF6 is triclinic symmetry, space group P-1 (No. 2).
What is the density of Li2Fe2OF6?
The computed density of the ground-state structure of Li2Fe2OF6 is 3.43 g/cm³.
How many polymorphs of Li2Fe2OF6 are known?
5 structures of Li2Fe2OF6 are reported across 3 databases, spanning 1 distinct space group.
What elements does Li2Fe2OF6 contain?
Li2Fe2OF6 contains F, Fe, Li, and O (4 elements).
Where does the data for Li2Fe2OF6 come from?
Li2Fe2OF6 data is cross-referenced from materials_project, jarvis, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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