LiFeF5
LiFeF5 is a semiconducting lithium-iron fluoride compound that is considered a promising candidate for experimental synthesis due to its favorable thermodynamic stability.
About LiFeF5
LiFeF5 is a complex fluoride compound characterized by its semiconducting electronic nature. As a near-hull material, it occupies a favorable energetic position that suggests it is likely synthesizable and stable enough for experimental investigation in solid-state chemistry.
This compound represents an intriguing entry in the field of lithium-bearing transition metal fluorides. Its structural diversity, evidenced by multiple reported configurations across databases, highlights its potential utility in specialized electrochemical systems where iron-based frameworks are advantageous.
Key Properties
Cross-validated computational properties for LiFeF5, 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 LiFeF5, 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 | 0.53 | 0.0087 | -5.305 | 3.27 |
| I41/a (No. 88) | tetragonal | 0.42 | 0.0541 | -5.260 | 3.00 |
| Pnma (No. 62) | orthorhombic | 1.12 | 0.0591 | -5.255 | 2.66 |
| Pnma (No. 62) | orthorhombic | 1.24 | 0.1001 | -5.214 | 2.46 |
| Pbcm (No. 57) | orthorhombic | 0.87 | 0.1082 | -5.205 | 2.61 |
| Pnma (No. 62) | orthorhombic | 0.44 | 0.1109 | -5.203 | 2.65 |
| P2/m (No. 10) | Monoclinic | — | — | — | 4.26 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.98 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.43 |
| C2/c (No. 15) | Monoclinic | — | — | — | 2.98 |
| C2/c (No. 15) | Monoclinic | — | — | — | 3.08 |
| C2/c (No. 15) | Monoclinic | — | — | — | 3.19 |
Applications
Where LiFeF5 is used.
Frequently Asked Questions
Common questions about LiFeF5, answered from cross-validated data.
What is LiFeF5?
LiFeF5 is a semiconducting lithium-iron fluoride compound that is considered a promising candidate for experimental synthesis due to its favorable thermodynamic stability.
What is LiFeF5 used for?
What is the band gap of LiFeF5?
Is LiFeF5 a metal, semiconductor, or insulator?
Is LiFeF5 thermodynamically stable?
What is the crystal structure of LiFeF5?
What is the density of LiFeF5?
How many polymorphs of LiFeF5 are known?
What elements does LiFeF5 contain?
Where does the data for LiFeF5 come from?
How It Compares
As a unique fluoride phase, LiFeF5 serves as an important subject for understanding the structural and electronic behavior of ternary lithium-iron-fluorine systems, providing a distinct alternative to more common binary or simple ternary fluoride structures.
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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