Li2FeF5
This compound is a lithium iron fluoride material typically investigated for its electrochemical properties. It is primarily studied as a potential cathode material for advanced battery technologies due to its structural characteristics.
FFeLi
Overview
Key Properties
Cross-validated computational properties for Li2FeF5, 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.
0.04–3.85 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.
0.012 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.
24
3 databases, 9 space groups
Crystallography
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 | 3.66 | 0.0117 | -5.648 | 3.33 |
| P-1 (No. 2) | triclinic | 3.85 | 0.0226 | -5.638 | 3.03 |
| Cmcm (No. 63) | orthorhombic | 3.49 | 0.0232 | -5.637 | 2.82 |
| P21/c (No. 14) | monoclinic | 2.74 | 0.0441 | -5.616 | 3.13 |
| Pnma (No. 62) | orthorhombic | 3.61 | 0.0560 | -5.604 | 2.81 |
| Pnma (No. 62) | orthorhombic | 3.68 | 0.0912 | -5.569 | 3.10 |
| Pbam (No. 55) | orthorhombic | 3.26 | 0.0912 | -5.569 | 2.87 |
| Pna21 (No. 33) | orthorhombic | 3.71 | 0.0925 | -5.568 | 3.09 |
| P212121 (No. 19) | orthorhombic | 3.73 | 0.0936 | -5.567 | 2.68 |
| P1 (No. 1) | triclinic | 0.04 | 0.3820 | -5.278 | 3.03 |
| P21/c (No. 14) | Monoclinic | — | — | — | 3.28 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 2.96 |
Uses
Applications
Where Li2FeF5 is used.
Battery researchEnergy storage materials development
Reference
Frequently Asked Questions
Common questions about Li2FeF5, answered from cross-validated data.
What is Li2FeF5?
This compound is a lithium iron fluoride material typically investigated for its electrochemical properties. It is primarily studied as a potential cathode material for advanced battery technologies due to its structural characteristics.
More questions
What is Li2FeF5 used for?
Li2FeF5 is used in battery research and energy storage materials development.
What is the band gap of Li2FeF5?
Li2FeF5 has a DFT-computed band gap of 0.04–3.85 eV across 24 reported structures.
Is Li2FeF5 a metal, semiconductor, or insulator?
With a wide band gap up to 3.85 eV it is an insulator / wide-band-gap material.
Is Li2FeF5 thermodynamically stable?
Li2FeF5 has a lowest energy above hull of 0.012 eV/atom (near hull (likely stable)).
What is the crystal structure of Li2FeF5?
The lowest-energy reported polymorph of Li2FeF5 is monoclinic symmetry, space group C2/c (No. 15).
What is the density of Li2FeF5?
The computed density of the ground-state structure of Li2FeF5 is 3.33 g/cm³.
How many polymorphs of Li2FeF5 are known?
24 structures of Li2FeF5 are reported across 3 databases, spanning 9 distinct space groups.
What elements does Li2FeF5 contain?
Li2FeF5 contains F, Fe, and Li (3 elements).
Where does the data for Li2FeF5 come from?
Li2FeF5 data is cross-referenced from materials_project, mpaloe, jarvis.
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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