Li2FeF6
Li2FeF6 is a thermodynamically stable semiconducting fluoride compound characterized by its diverse structural arrangements.
About Li2FeF6
Li2FeF6 is a thermodynamically stable fluoride compound that sits firmly on the convex hull, indicating a robust structural configuration. As a semiconducting material, it offers unique electronic properties that distinguish it from more common metallic or insulating fluoride salts.
With a significant number of reported structures across multiple databases, this compound is a subject of active interest for researchers investigating complex inorganic lattices. Its stability and electronic nature make it a compelling candidate for fundamental studies into iron-based fluoride systems.
Key Properties
Cross-validated computational properties for Li2FeF6, 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.
Reported Structures
Lowest-energy structures reported for Li2FeF6, 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. |
|---|---|---|---|---|---|
| P42/mnm (No. 136) | tetragonal | 0.32 | 0.0000 | -5.273 | 3.31 |
| C2 (No. 5) | monoclinic | 0.18 | 0.0058 | -5.268 | 3.02 |
| C2/m (No. 12) | monoclinic | 0.31 | 0.0233 | -5.250 | 3.14 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0375 | -5.236 | 3.07 |
| C2 (No. 5) | Monoclinic | — | — | — | 3.20 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.14 |
| C2 (No. 5) | Monoclinic | — | — | — | 3.29 |
| P42/mnm (No. 136) | Tetragonal | — | — | — | 3.25 |
| P42/mnm (No. 136) | Tetragonal | — | — | — | 3.17 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.26 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.32 |
| C2 (No. 5) | Monoclinic | — | — | — | 3.02 |
Applications
Where Li2FeF6 is used.
Frequently Asked Questions
Common questions about Li2FeF6, answered from cross-validated data.
What is Li2FeF6?
Li2FeF6 is a thermodynamically stable semiconducting fluoride compound characterized by its diverse structural arrangements.
What is Li2FeF6 used for?
What is the band gap of Li2FeF6?
Is Li2FeF6 a metal, semiconductor, or insulator?
Is Li2FeF6 thermodynamically stable?
What is the crystal structure of Li2FeF6?
What is the density of Li2FeF6?
How many polymorphs of Li2FeF6 are known?
What elements does Li2FeF6 contain?
Where does the data for Li2FeF6 come from?
How It Compares
As a distinct inorganic fluoride, Li2FeF6 represents a specialized structural motif within its chemical family. While many iron-based fluorides are studied for their magnetic or electrochemical properties, this compound is notable for its thermodynamic stability and semiconducting behavior, positioning it as a unique entry point for exploring iron-lithium-fluorine interactions.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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