Li2FeO2F
Li2FeO2F is a semiconducting lithium iron oxyfluoride that is considered a viable candidate for experimental synthesis in energy storage applications.
About Li2FeO2F
Li2FeO2F is a complex oxyfluoride compound characterized by its semiconducting electronic structure. Its composition, balancing lithium, iron, oxygen, and fluorine, positions it as a material of significant interest for researchers exploring new battery chemistries and ion-conducting frameworks.
Because it is identified as a near-hull phase, the compound is considered thermodynamically accessible for synthesis. This stability makes it a valuable subject for experimental investigation into how anionic substitution influences the electrochemical performance of iron-based materials.
Key Properties
Cross-validated computational properties for Li2FeO2F, 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.
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.
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.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Li2FeO2F. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for Li2FeO2F, 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-3m1 (No. 164) | trigonal | 1.84 | 0.0028 | -6.365 | 3.63 |
| — | — | 1.74 | 0.0028 | -2.334 | — |
| — | — | 1.49 | 0.0032 | -2.334 | — |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.0247 | -2.231 | — |
| Pnma (No. 62) | orthorhombic | 1.66 | 0.0347 | -6.333 | 3.74 |
| C2 (No. 5) | monoclinic | 1.89 | 0.0589 | -6.309 | 3.58 |
| Cc (No. 9) | monoclinic | 3.08 | 0.0653 | -6.303 | 3.60 |
| C2/c (No. 15) | monoclinic | 2.30 | 0.0878 | -6.280 | 3.55 |
| C2/c (No. 15) | monoclinic | 2.35 | 0.0946 | -6.273 | 3.54 |
| C2 (No. 5) | monoclinic | 0.00 | 0.0949 | -2.161 | — |
| C2/m (No. 12) | monoclinic | 2.32 | 0.0978 | -6.270 | 3.51 |
| Cc (No. 9) | monoclinic | 2.07 | 0.1001 | -6.268 | 3.52 |
Applications
Where Li2FeO2F is used.
Frequently Asked Questions
Common questions about Li2FeO2F, answered from cross-validated data.
What is Li2FeO2F?
Li2FeO2F is a semiconducting lithium iron oxyfluoride that is considered a viable candidate for experimental synthesis in energy storage applications.
What is Li2FeO2F used for?
What is the band gap of Li2FeO2F?
Is Li2FeO2F a metal, semiconductor, or insulator?
Is Li2FeO2F thermodynamically stable?
What is the crystal structure of Li2FeO2F?
What is the density of Li2FeO2F?
How many polymorphs of Li2FeO2F are known?
What elements does Li2FeO2F contain?
Where does the data for Li2FeO2F come from?
How It Compares
As a unique oxyfluoride, this compound serves as a distinct member of the broader family of lithium-iron-based energy materials. It occupies a specialized niche where the integration of fluorine into the lattice offers a pathway to tune electrochemical properties that are not typically accessible in pure oxide counterparts.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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