LiFe2F6
LiFe2F6 is a stable, semiconducting inorganic fluoride compound composed of lithium, iron, and fluorine.
About LiFe2F6
LiFe2F6 is a complex fluoride compound characterized by its semiconducting electronic nature. As a material that resides on the thermodynamic convex hull, it exhibits significant structural stability, making it a subject of interest for researchers investigating transition metal fluoride systems.
With multiple reported structures across various databases, this compound represents a well-documented phase in its chemical family. Its specific arrangement of lithium, iron, and fluorine atoms provides a unique framework that is essential for understanding ion mobility and electronic behavior in inorganic fluoride lattices.
Key Properties
Cross-validated computational properties for LiFe2F6, 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 LiFe2F6. 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 LiFe2F6, 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. |
|---|---|---|---|---|---|
| P42nm (No. 102) | tetragonal | 1.71 | 0.0000 | -6.124 | 3.63 |
| — | — | 0.42 | 0.0000 | -2.572 | — |
| P42/mnm (No. 136) | tetragonal | 0.29 | 0.0332 | -6.091 | 3.94 |
| P42/mnm (No. 136) | tetragonal | 0.00 | 0.1854 | -2.201 | — |
| P42nm (No. 102) | tetragonal | — | — | — | 3.91 |
| P42nm (No. 102) | tetragonal | — | — | — | 3.85 |
| P42nm (No. 102) | tetragonal | — | — | — | 3.79 |
| P42nm (No. 102) | tetragonal | — | — | — | 3.63 |
| P42/mnm (No. 136) | tetragonal | — | — | — | 3.81 |
Synthesis Routes
Literature-extracted synthesis procedures targeting LiFe2F6.
Applications
Where LiFe2F6 is used.
Frequently Asked Questions
Common questions about LiFe2F6, answered from cross-validated data.
What is LiFe2F6?
LiFe2F6 is a stable, semiconducting inorganic fluoride compound composed of lithium, iron, and fluorine.
What is LiFe2F6 used for?
What is the band gap of LiFe2F6?
Is LiFe2F6 a metal, semiconductor, or insulator?
Is LiFe2F6 thermodynamically stable?
What is the crystal structure of LiFe2F6?
What is the density of LiFe2F6?
How many polymorphs of LiFe2F6 are known?
How is LiFe2F6 synthesized?
What elements does LiFe2F6 contain?
Where does the data for LiFe2F6 come from?
How It Compares
As a thermodynamically stable phase, LiFe2F6 serves as a foundational reference point for studying the broader class of iron-based lithium fluorides. Its stability relative to other potential configurations within the system highlights its importance as a benchmark for experimental synthesis and computational modeling in solid-state chemistry.
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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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