Li2FeF5
Li2FeF5 is a wide-band-gap insulating fluoride compound that is thermodynamically stable enough to be a candidate for experimental synthesis.
About Li2FeF5
Li2FeF5 is an insulating fluoride material characterized by a wide electronic band gap. As a compound residing near the thermodynamic hull, it represents a promising candidate for experimental synthesis and structural investigation within the broader landscape of lithium-iron-fluorine systems. Its electronic nature makes it an interesting subject for studies focusing on dielectric properties and ionic transport mechanisms. Given the significant number of reported structures associated with this composition, it remains a focal point for researchers exploring the diversity of lithium-based fluoride frameworks. The material's stability profile suggests that it can be reliably accessed under controlled synthesis conditions, providing a stable platform for characterizing its unique lattice arrangements and potential electrochemical utility.
Key Properties
Cross-validated computational properties for Li2FeF5, 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 Li2FeF5. 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 Li2FeF5, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 2.29 | 0.0117 | -5.648 | 3.33 |
| P-1 (No. 2) | triclinic | 1.36 | 0.0223 | -2.706 | — |
| P-1 (No. 2) | triclinic | 3.84 | 0.0226 | -5.638 | 3.03 |
| Cmcm (No. 63) | orthorhombic | 3.46 | 0.0232 | -5.637 | 2.82 |
| P21/c (No. 14) | monoclinic | 2.73 | 0.0441 | -5.616 | 3.13 |
| Pnma (No. 62) | orthorhombic | 3.58 | 0.0560 | -5.604 | 2.81 |
| Pnma (No. 62) | orthorhombic | 3.67 | 0.0912 | -5.569 | 3.10 |
| Pbam (No. 55) | orthorhombic | 3.24 | 0.0912 | -5.569 | 2.87 |
| Pna21 (No. 33) | orthorhombic | 1.68 | 0.0925 | -5.568 | 3.09 |
| P212121 (No. 19) | orthorhombic | 3.72 | 0.0936 | -5.567 | 2.68 |
| P-1 (No. 2) | triclinic | 0.00 | 0.1288 | -2.600 | — |
| P1 (No. 1) | triclinic | 0.04 | 0.3820 | -5.278 | 3.03 |
Applications
Where Li2FeF5 is used.
Frequently Asked Questions
Common questions about Li2FeF5, answered from cross-validated data.
What is Li2FeF5?
Li2FeF5 is a wide-band-gap insulating fluoride compound that is thermodynamically stable enough to be a candidate for experimental synthesis.
What is Li2FeF5 used for?
What is the band gap of Li2FeF5?
Is Li2FeF5 a metal, semiconductor, or insulator?
Is Li2FeF5 thermodynamically stable?
What is the crystal structure of Li2FeF5?
What is the density of Li2FeF5?
How many polymorphs of Li2FeF5 are known?
What elements does Li2FeF5 contain?
Where does the data for Li2FeF5 come from?
How It Compares
As a distinct lithium-iron-fluoride, Li2FeF5 occupies a unique position in materials science where its structural flexibility allows for multiple configurations. Unlike more common binary fluorides, this ternary system offers a more complex coordination environment for iron, which is essential for tailoring the electronic properties of insulating materials in this class.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze Li2FeF5 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →