Li3Fe3OF7
Li3Fe3OF7 is a metastable, insulating oxyfluoride compound composed of lithium, iron, oxygen, and fluorine.
About Li3Fe3OF7
Li3Fe3OF7 is a complex oxyfluoride material characterized by its wide-band-gap insulating electronic profile. As a metastable phase, it represents a specialized structural arrangement that offers insight into the interplay between lithium, iron, oxygen, and fluorine within a crystalline lattice.
Its significance lies in its potential as a functional material where insulating behavior is required alongside specific ionic or magnetic properties. Researchers study this compound to understand the stability limits of mixed-anion systems and how these compositions might be tuned for future electrochemical or electronic applications.
Key Properties
Cross-validated computational properties for Li3Fe3OF7, 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 Li3Fe3OF7, 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. |
|---|---|---|---|---|---|
| Cc (No. 9) | monoclinic | 3.17 | 0.0447 | -6.168 | 3.38 |
| Pm (No. 6) | monoclinic | 2.88 | 0.1450 | -6.068 | 3.37 |
| Cm (No. 8) | monoclinic | 2.02 | 0.1838 | -6.029 | 3.42 |
| Pm (No. 6) | — | — | — | — | — |
| Cc (No. 9) | Monoclinic | — | — | — | 3.38 |
| Cc (No. 9) | Monoclinic | — | — | — | 3.61 |
| Cc (No. 9) | Monoclinic | — | — | — | 3.58 |
Applications
Where Li3Fe3OF7 is used.
Frequently Asked Questions
Common questions about Li3Fe3OF7, answered from cross-validated data.
What is Li3Fe3OF7?
Li3Fe3OF7 is a metastable, insulating oxyfluoride compound composed of lithium, iron, oxygen, and fluorine.
What is Li3Fe3OF7 used for?
What is the band gap of Li3Fe3OF7?
Is Li3Fe3OF7 a metal, semiconductor, or insulator?
Is Li3Fe3OF7 thermodynamically stable?
What is the crystal structure of Li3Fe3OF7?
What is the density of Li3Fe3OF7?
How many polymorphs of Li3Fe3OF7 are known?
What elements does Li3Fe3OF7 contain?
Where does the data for Li3Fe3OF7 come from?
How It Compares
As a member of the oxyfluoride family, Li3Fe3OF7 occupies a niche space where the inclusion of both oxygen and fluorine anions creates a distinct structural environment compared to simpler metal oxides or fluorides. Its metastable nature highlights the delicate balance required to synthesize and maintain this specific stoichiometry, setting it apart as a subject of interest for fundamental solid-state chemistry research.
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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