LiFeF4
LiFeF4 is a wide-gap insulating lithium iron fluoride that is considered a likely synthesizable material for advanced materials research.
About LiFeF4
LiFeF4 is a complex fluoride material characterized by its wide-gap insulating electronic structure. Its composition, involving lithium and iron, positions it as a subject of interest for researchers exploring new solid-state ionic conductors and battery electrode materials.
Because it exists near the thermodynamic hull, the compound is considered a viable target for experimental synthesis. The significant number of reported structural variations suggests a complex phase space that warrants further investigation for potential technological utility.
Key Properties
Cross-validated computational properties for LiFeF4, 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 LiFeF4. 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 LiFeF4, 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 | 1.19 | 0.0000 | -2.575 | — |
| — | — | 0.42 | 0.0000 | -2.660 | — |
| Cmmm (No. 65) | orthorhombic | 0.45 | 0.0094 | -2.565 | — |
| C2/c (No. 15) | monoclinic | 3.24 | 0.0099 | -5.831 | 2.90 |
| P21/c (No. 14) | monoclinic | 3.62 | 0.0120 | -5.829 | 3.60 |
| Cmmm (No. 65) | orthorhombic | 0.43 | 0.0120 | -2.563 | — |
| P2/c (No. 13) | monoclinic | 3.79 | 0.0140 | -5.827 | 3.67 |
| P21/c (No. 14) | monoclinic | 3.05 | 0.0145 | -5.826 | 3.57 |
| P21/c (No. 14) | monoclinic | 2.03 | 0.0148 | -5.826 | 3.63 |
| P2/c (No. 13) | monoclinic | 1.29 | 0.0158 | -2.559 | — |
| Pbcn (No. 60) | orthorhombic | 3.57 | 0.0185 | -5.822 | 3.77 |
| Pbcn (No. 60) | orthorhombic | 3.13 | 0.0201 | -5.821 | 3.61 |
Applications
Where LiFeF4 is used.
Frequently Asked Questions
Common questions about LiFeF4, answered from cross-validated data.
What is LiFeF4?
LiFeF4 is a wide-gap insulating lithium iron fluoride that is considered a likely synthesizable material for advanced materials research.
What is LiFeF4 used for?
What is the band gap of LiFeF4?
Is LiFeF4 a metal, semiconductor, or insulator?
Is LiFeF4 thermodynamically stable?
What is the crystal structure of LiFeF4?
What is the density of LiFeF4?
How many polymorphs of LiFeF4 are known?
What elements does LiFeF4 contain?
Where does the data for LiFeF4 come from?
How It Compares
As a unique fluoride phase, LiFeF4 occupies a specialized niche within inorganic materials science. While it lacks direct structural siblings in this context, it serves as a critical reference point for understanding the stability and electronic behavior of transition metal-based lithium fluorides.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
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