Li2FeF4
Li2FeF4 is an insulating, ternary fluoride compound that is considered thermodynamically accessible for synthesis and material science applications.
About Li2FeF4
Li2FeF4 is a fluoride-based compound characterized by its wide-band-gap insulating electronic structure. Its composition of lithium, iron, and fluorine places it in a category of materials often investigated for their unique electrochemical properties and structural versatility. The material is considered to be near the thermodynamic hull, suggesting it is a viable candidate for experimental synthesis and further characterization.
With a significant number of reported structures across major materials databases, this compound represents a well-documented subject for computational and experimental study. Its stability profile and electronic nature make it an intriguing focus for researchers exploring new pathways in solid-state chemistry and advanced ionic conductors.
Key Properties
Cross-validated computational properties for Li2FeF4, aggregated across 2 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 Li2FeF4. 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 Li2FeF4, 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. |
|---|---|---|---|---|---|
| P4122 (No. 91) | tetragonal | 3.59 | 0.0192 | -5.748 | 3.42 |
| Pbam (No. 55) | orthorhombic | 3.68 | 0.0259 | -5.742 | 3.09 |
| I41/amd (No. 141) | tetragonal | 3.71 | 0.0260 | -5.742 | 3.06 |
| P2/c (No. 13) | monoclinic | 3.59 | 0.0286 | -5.739 | 3.04 |
| P21 (No. 4) | monoclinic | 3.70 | 0.0286 | -5.739 | 3.10 |
| C2/c (No. 15) | monoclinic | 3.68 | 0.0323 | -5.735 | 3.07 |
| C2/c (No. 15) | monoclinic | 0.28 | 0.0393 | -2.648 | — |
| Pbam (No. 55) | orthorhombic | 0.21 | 0.0425 | -2.644 | — |
| Pnn2 (No. 34) | orthorhombic | 3.61 | 0.0512 | -5.717 | 3.02 |
| P21/c (No. 14) | monoclinic | 0.00 | 0.0528 | -2.634 | — |
| Pna21 (No. 33) | orthorhombic | 3.59 | 0.0548 | -5.713 | 3.08 |
| R-3 (No. 148) | trigonal | 2.56 | 0.0587 | -5.709 | 2.52 |
Applications
Where Li2FeF4 is used.
Frequently Asked Questions
Common questions about Li2FeF4, answered from cross-validated data.
What is Li2FeF4?
Li2FeF4 is an insulating, ternary fluoride compound that is considered thermodynamically accessible for synthesis and material science applications.
What is Li2FeF4 used for?
What is the band gap of Li2FeF4?
Is Li2FeF4 a metal, semiconductor, or insulator?
Is Li2FeF4 thermodynamically stable?
What is the crystal structure of Li2FeF4?
What is the density of Li2FeF4?
How many polymorphs of Li2FeF4 are known?
What elements does Li2FeF4 contain?
Where does the data for Li2FeF4 come from?
How It Compares
As a distinct fluoride-based material, Li2FeF4 serves as a foundational example of iron-lithium-fluorine chemistry. Without direct structural siblings in this specific class, it stands as a unique reference point for understanding how stoichiometry influences stability and insulating behavior in ternary fluoride systems.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
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