LiFeOF2
This compound is a lithium-based iron oxyfluoride material studied primarily for its electrochemical properties. It is investigated as a potential electrode material for advanced energy storage systems due to its ability to facilitate ion transport.
FFeLiO
Overview
Key Properties
Cross-validated computational properties for LiFeOF2, 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.
0.08–2.47 eV
Range across DFT structures
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.
0.040 eV/atom
Best (lowest) across sources
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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
13
3 databases, 4 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for LiFeOF2, 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 | 2.47 | 0.0395 | -6.350 | 3.37 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0611 | -6.328 | 3.40 |
| P1 (No. 1) | triclinic | 1.73 | 0.0851 | -6.304 | 3.35 |
| P1 (No. 1) | triclinic | 1.90 | 0.1033 | -6.286 | 3.60 |
| Pc (No. 7) | monoclinic | 1.80 | 0.1056 | -6.284 | 3.49 |
| P1 (No. 1) | triclinic | 0.08 | 1.1436 | -5.246 | 3.60 |
| P1 (No. 1) | triclinic | 0.00 | 1.5734 | -4.816 | 3.60 |
| P63/mmc (No. 194) | — | — | — | — | — |
| C2/c (No. 15) | — | — | — | — | — |
| C2/c (No. 15) | — | — | — | — | — |
| C2/c (No. 15) | Monoclinic | — | — | — | 3.37 |
| C2/c (No. 15) | Monoclinic | — | — | — | 3.58 |
Uses
Applications
Where LiFeOF2 is used.
Battery researchElectrochemical energy storage development
Reference
Frequently Asked Questions
Common questions about LiFeOF2, answered from cross-validated data.
What is LiFeOF2?
This compound is a lithium-based iron oxyfluoride material studied primarily for its electrochemical properties. It is investigated as a potential electrode material for advanced energy storage systems due to its ability to facilitate ion transport.
More questions
What is LiFeOF2 used for?
LiFeOF2 is used in battery research and electrochemical energy storage development.
What is the band gap of LiFeOF2?
LiFeOF2 has a DFT-computed band gap of 0.08–2.47 eV across 13 reported structures.
Is LiFeOF2 a metal, semiconductor, or insulator?
With a band gap up to 2.47 eV it is a semiconductor.
Is LiFeOF2 thermodynamically stable?
LiFeOF2 has a lowest energy above hull of 0.040 eV/atom (metastable).
What is the crystal structure of LiFeOF2?
The lowest-energy reported polymorph of LiFeOF2 is monoclinic symmetry, space group C2/c (No. 15).
What is the density of LiFeOF2?
The computed density of the ground-state structure of LiFeOF2 is 3.37 g/cm³.
How many polymorphs of LiFeOF2 are known?
13 structures of LiFeOF2 are reported across 3 databases, spanning 4 distinct space groups.
What elements does LiFeOF2 contain?
LiFeOF2 contains F, Fe, Li, and O (4 elements).
Where does the data for LiFeOF2 come from?
LiFeOF2 data is cross-referenced from materials_project, jarvis, mpaloe.
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.
Analyze LiFeOF2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →