LiFe2OF3
LiFe2OF3 is a metastable, wide-band-gap insulating material composed of lithium, iron, oxygen, and fluorine.
About LiFe2OF3
LiFe2OF3 is a complex inorganic compound characterized by its insulating electronic nature. As a wide-band-gap material, it exhibits distinct dielectric properties that distinguish it from metallic or semiconducting transition metal oxides and fluorides. Its metastable state suggests a unique structural configuration that requires specific synthesis conditions to stabilize, making it a subject of interest for fundamental materials research.
Given its status as a data-rich compound with numerous reported structural variations, LiFe2OF3 serves as a valuable case study for understanding phase stability in multi-anion systems. Its composition, blending lithium, iron, oxygen, and fluorine, positions it as a candidate for exploring ion-conduction pathways and magnetic interactions within complex crystal lattices.
Key Properties
Cross-validated computational properties for LiFe2OF3, 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 LiFe2OF3, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 3.06 | 0.0342 | -6.623 | 3.75 |
| P-3m1 (No. 164) | trigonal | 2.80 | 0.0345 | -6.623 | 3.75 |
| Pnma (No. 62) | orthorhombic | 2.99 | 0.0441 | -6.613 | 3.82 |
| R-3m (No. 166) | trigonal | 2.88 | 0.0453 | -6.612 | 3.75 |
| Imm2 (No. 44) | orthorhombic | 2.64 | 0.0458 | -6.612 | 3.75 |
| Pnma (No. 62) | orthorhombic | 2.99 | 0.0506 | -6.607 | 3.71 |
| C2/m (No. 12) | monoclinic | 2.43 | 0.0626 | -6.595 | 3.73 |
| P2221 (No. 17) | orthorhombic | 2.13 | 0.0822 | -6.575 | 3.83 |
| P1 (No. 1) | triclinic | 2.25 | 0.0844 | -6.573 | 3.77 |
| P43 (No. 78) | tetragonal | 2.26 | 0.0906 | -6.567 | 3.77 |
| Pm (No. 6) | monoclinic | 2.86 | 0.0941 | -6.563 | 3.63 |
| C2/m (No. 12) | monoclinic | 0.52 | 0.1964 | -6.461 | 3.86 |
Applications
Where LiFe2OF3 is used.
Frequently Asked Questions
Common questions about LiFe2OF3, answered from cross-validated data.
What is LiFe2OF3?
LiFe2OF3 is a metastable, wide-band-gap insulating material composed of lithium, iron, oxygen, and fluorine.
What is LiFe2OF3 used for?
What is the band gap of LiFe2OF3?
Is LiFe2OF3 a metal, semiconductor, or insulator?
Is LiFe2OF3 thermodynamically stable?
What is the crystal structure of LiFe2OF3?
What is the density of LiFe2OF3?
How many polymorphs of LiFe2OF3 are known?
What elements does LiFe2OF3 contain?
Where does the data for LiFe2OF3 come from?
How It Compares
As a standalone entry in this specific compositional space, LiFe2OF3 represents a distinct structural archetype. Unlike more common binary oxides or simple fluorides, this compound occupies a unique niche where the interplay between oxygen and fluorine anions significantly influences its thermodynamic stability and electronic behavior.
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).
Analyze LiFe2OF3 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →