Li2Fe3F8
Li2Fe3F8 is a metastable, insulating fluoride compound composed of lithium and iron that is primarily studied for its structural complexity.
About Li2Fe3F8
Li2Fe3F8 is a complex fluoride compound composed of lithium, iron, and fluorine. As a wide-band-gap insulator, it exhibits distinct electronic properties that differentiate it from common metallic or semiconducting iron-based materials.
This compound exists in a metastable state, making it a subject of significant interest in materials science research. Its structural diversity, evidenced by numerous reported configurations, suggests a complex energy landscape that researchers are currently investigating to understand its potential utility.
Key Properties
Cross-validated computational properties for Li2Fe3F8, 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 Li2Fe3F8, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 3.34 | 0.0256 | -6.168 | 3.65 |
| Cmce (No. 64) | orthorhombic | 3.40 | 0.0338 | -6.159 | 3.36 |
| Pnnm (No. 58) | orthorhombic | 3.16 | 0.0544 | -6.139 | 3.40 |
| P21/c (No. 14) | monoclinic | 3.15 | 0.0596 | -6.134 | 3.07 |
| I41/a (No. 88) | tetragonal | 3.13 | 0.0643 | -6.129 | 3.65 |
| P21/c (No. 14) | monoclinic | 3.26 | 0.0658 | -6.128 | 2.82 |
| R-3m (No. 166) | trigonal | 3.05 | 0.0810 | -6.112 | 3.28 |
| P21/c (No. 14) | monoclinic | 3.31 | 0.0825 | -6.111 | 3.21 |
| P21/c (No. 14) | monoclinic | 3.15 | 0.0897 | -6.104 | 3.26 |
| P-1 (No. 2) | triclinic | 1.78 | 0.1126 | -6.081 | 3.42 |
| P21/c (No. 14) | monoclinic | 3.06 | 0.2892 | -5.904 | 3.33 |
| P-1 (No. 2) | — | — | — | — | — |
Applications
Where Li2Fe3F8 is used.
Frequently Asked Questions
Common questions about Li2Fe3F8, answered from cross-validated data.
What is Li2Fe3F8?
Li2Fe3F8 is a metastable, insulating fluoride compound composed of lithium and iron that is primarily studied for its structural complexity.
What is Li2Fe3F8 used for?
What is the band gap of Li2Fe3F8?
Is Li2Fe3F8 a metal, semiconductor, or insulator?
Is Li2Fe3F8 thermodynamically stable?
What is the crystal structure of Li2Fe3F8?
What is the density of Li2Fe3F8?
How many polymorphs of Li2Fe3F8 are known?
What elements does Li2Fe3F8 contain?
Where does the data for Li2Fe3F8 come from?
How It Compares
As a unique fluoride phase, Li2Fe3F8 occupies a specialized niche within inorganic materials science. Unlike more conventional iron-based minerals, its metastable nature and insulating character highlight the structural flexibility inherent in lithium-iron-fluorine systems, serving as a distinct example of how stoichiometry influences phase stability.
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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