Li2FeF4
This compound is a lithium iron fluoride material typically studied for its electrochemical properties. It is primarily investigated as a potential cathode material for advanced battery systems due to its ability to facilitate ion transport.
FFeLi
Overview
Key Properties
Cross-validated computational properties for Li2FeF4, 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.
2.65–3.99 eV
Range across DFT structures
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.
0.019 eV/atom
Best (lowest) across sources
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.
Near hull (likely stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
50
3 databases, 19 space groups
Crystallography
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 | 3.85 | 0.0259 | -5.742 | 3.09 |
| I41/amd (No. 141) | tetragonal | 3.71 | 0.0260 | -5.742 | 3.06 |
| P2/c (No. 13) | monoclinic | 3.75 | 0.0286 | -5.739 | 3.04 |
| P21 (No. 4) | monoclinic | 3.83 | 0.0286 | -5.739 | 3.10 |
| C2/c (No. 15) | monoclinic | 3.68 | 0.0323 | -5.735 | 3.07 |
| Pnn2 (No. 34) | orthorhombic | 3.79 | 0.0512 | -5.717 | 3.02 |
| Pna21 (No. 33) | orthorhombic | 3.74 | 0.0548 | -5.713 | 3.08 |
| R-3 (No. 148) | trigonal | 3.60 | 0.0587 | -5.709 | 2.52 |
| Cmcm (No. 63) | orthorhombic | 3.74 | 0.0638 | -5.704 | 3.50 |
| Pmc21 (No. 26) | orthorhombic | 3.23 | 0.0656 | -5.702 | 2.00 |
| P42/mbc (No. 135) | tetragonal | 3.24 | 0.0657 | -5.702 | 2.00 |
Uses
Applications
Where Li2FeF4 is used.
Battery researchEnergy storage developmentElectrochemical studies
Reference
Frequently Asked Questions
Common questions about Li2FeF4, answered from cross-validated data.
What is Li2FeF4?
This compound is a lithium iron fluoride material typically studied for its electrochemical properties. It is primarily investigated as a potential cathode material for advanced battery systems due to its ability to facilitate ion transport.
More questions
What is Li2FeF4 used for?
Li2FeF4 is used in battery research, energy storage development, and electrochemical studies.
What is the band gap of Li2FeF4?
Li2FeF4 has a DFT-computed band gap of 2.65–3.99 eV across 50 reported structures.
Is Li2FeF4 a metal, semiconductor, or insulator?
With a wide band gap up to 3.99 eV it is an insulator / wide-band-gap material.
Is Li2FeF4 thermodynamically stable?
Li2FeF4 has a lowest energy above hull of 0.019 eV/atom (near hull (likely stable)).
What is the crystal structure of Li2FeF4?
The lowest-energy reported polymorph of Li2FeF4 is tetragonal symmetry, space group P4122 (No. 91).
What is the density of Li2FeF4?
The computed density of the ground-state structure of Li2FeF4 is 3.42 g/cm³.
How many polymorphs of Li2FeF4 are known?
50 structures of Li2FeF4 are reported across 3 databases, spanning 19 distinct space groups.
What elements does Li2FeF4 contain?
Li2FeF4 contains F, Fe, and Li (3 elements).
Where does the data for Li2FeF4 come from?
Li2FeF4 data is cross-referenced from materials_project.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
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