Fe4OF7
This compound is an iron oxyfluoride material characterized by its specific crystalline structure. It is primarily studied for its potential role in advanced energy storage systems and electrochemical applications.
Overview
Key Properties
Cross-validated computational properties for Fe4OF7, aggregated across 2 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.
0.06–2.05 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.
0.055 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
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
41
2 databases, 12 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Fe4OF7, 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. |
|---|---|---|---|---|---|
| Pc (No. 7) | monoclinic | 1.93 | 0.0554 | -6.771 | 4.14 |
| P1 (No. 1) | triclinic | 1.93 | 0.0564 | -6.770 | 4.11 |
| P1 (No. 1) | triclinic | 2.02 | 0.0570 | -6.769 | 4.11 |
| P21 (No. 4) | monoclinic | 1.73 | 0.0581 | -6.768 | 4.10 |
| P21 (No. 4) | monoclinic | 1.85 | 0.0588 | -6.768 | 4.12 |
| P21 (No. 4) | monoclinic | 1.65 | 0.0596 | -6.767 | 4.10 |
| P21 (No. 4) | monoclinic | 1.53 | 0.0601 | -6.766 | 4.11 |
| Cc (No. 9) | monoclinic | 1.66 | 0.0607 | -6.766 | 4.11 |
| P21 (No. 4) | monoclinic | 1.53 | 0.0611 | -6.765 | 4.16 |
| P1 (No. 1) | triclinic | 1.34 | 0.0613 | -6.765 | 4.11 |
| P-1 (No. 2) | triclinic | 1.68 | 0.0614 | -6.765 | 4.11 |
| Cmc21 (No. 36) | orthorhombic | 1.95 | 0.0621 | -6.764 | 4.12 |
Uses
Applications
Where Fe4OF7 is used.
Battery researchElectrochemical energy storageMaterials science research
Reference
Frequently Asked Questions
Common questions about Fe4OF7, answered from cross-validated data.
What is Fe4OF7?
This compound is an iron oxyfluoride material characterized by its specific crystalline structure. It is primarily studied for its potential role in advanced energy storage systems and electrochemical applications.
More questions
What is Fe4OF7 used for?
Fe4OF7 is used in battery research, electrochemical energy storage, and materials science research.
What is the band gap of Fe4OF7?
Fe4OF7 has a DFT-computed band gap of 0.06–2.05 eV across 41 reported structures.
Is Fe4OF7 a metal, semiconductor, or insulator?
With a band gap up to 2.05 eV it is a semiconductor.
Is Fe4OF7 thermodynamically stable?
Fe4OF7 has a lowest energy above hull of 0.055 eV/atom (metastable).
What is the crystal structure of Fe4OF7?
The lowest-energy reported polymorph of Fe4OF7 is monoclinic symmetry, space group Pc (No. 7).
What is the density of Fe4OF7?
The computed density of the ground-state structure of Fe4OF7 is 4.14 g/cm³.
How many polymorphs of Fe4OF7 are known?
41 structures of Fe4OF7 are reported across 2 databases, spanning 12 distinct space groups.
What elements does Fe4OF7 contain?
Fe4OF7 contains F, Fe, and O (3 elements).
Where does the data for Fe4OF7 come from?
Fe4OF7 data is cross-referenced from materials_project.
Explore
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
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