Li5FeF8
Li5FeF8 is a metastable, insulating fluoride compound composed of lithium, iron, and fluorine.
About Li5FeF8
Li5FeF8 is a complex fluoride compound that exhibits wide-band-gap insulating behavior. As a metastable phase, it represents a unique structural configuration within the lithium-iron-fluorine system, offering insights into the coordination chemistry of transition metal fluorides.
Its significance lies in its role as a specialized inorganic material, often studied for its structural diversity. The compound is of interest to researchers investigating the stability and electronic properties of lithium-rich fluoride frameworks.
Key Properties
Cross-validated computational properties for Li5FeF8, 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 Li5FeF8, 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. |
|---|---|---|---|---|---|
| Cmmm (No. 65) | orthorhombic | 3.87 | 0.0428 | -5.373 | 2.72 |
| Cmmm (No. 65) | — | — | — | — | — |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 2.72 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 2.85 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 2.84 |
Frequently Asked Questions
Common questions about Li5FeF8, answered from cross-validated data.
What is Li5FeF8?
Li5FeF8 is a metastable, insulating fluoride compound composed of lithium, iron, and fluorine.
What is the band gap of Li5FeF8?
Is Li5FeF8 a metal, semiconductor, or insulator?
Is Li5FeF8 thermodynamically stable?
What is the crystal structure of Li5FeF8?
What is the density of Li5FeF8?
How many polymorphs of Li5FeF8 are known?
What elements does Li5FeF8 contain?
Where does the data for Li5FeF8 come from?
How It Compares
As a metastable fluoride, Li5FeF8 occupies a niche position in the landscape of inorganic materials. Unlike more common, thermodynamically stable phases, this compound highlights the complexity of synthesis and structural arrangement in multi-component fluoride systems.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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