Fe6OF11
This inorganic compound is a complex iron oxyfluoride material. It is primarily studied in the context of advanced materials research for its unique structural properties and potential roles in electrochemical systems.
Overview
Key Properties
Cross-validated computational properties for Fe6OF11, 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.
0.80–1.87 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.
0.030 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.
17
3 databases, 4 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Fe6OF11, 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. |
|---|---|---|---|---|---|
| Amm2 (No. 38) | orthorhombic | 1.52 | 0.0303 | -6.751 | 4.10 |
| Cm (No. 8) | monoclinic | 1.87 | 0.0399 | -6.741 | 4.07 |
| P1 (No. 1) | triclinic | 1.86 | 0.0401 | -6.741 | 4.06 |
| Amm2 (No. 38) | orthorhombic | 1.62 | 0.0439 | -6.737 | 4.17 |
| C2 (No. 5) | monoclinic | 0.80 | 0.0548 | -6.726 | 4.09 |
| Amm2 (No. 38) | orthorhombic | 0.81 | 0.0553 | -6.726 | 4.10 |
| C2 (No. 5) | — | — | — | — | — |
| Cm (No. 8) | — | — | — | — | — |
| Amm2 (No. 38) | — | — | — | — | — |
| Cm (No. 8) | Monoclinic | — | — | — | 4.07 |
| P1 (No. 1) | — | — | — | — | — |
| Amm2 (No. 38) | — | — | — | — | — |
Uses
Applications
Where Fe6OF11 is used.
Materials science researchElectrochemical studies
Reference
Frequently Asked Questions
Common questions about Fe6OF11, answered from cross-validated data.
What is Fe6OF11?
This inorganic compound is a complex iron oxyfluoride material. It is primarily studied in the context of advanced materials research for its unique structural properties and potential roles in electrochemical systems.
More questions
What is Fe6OF11 used for?
Fe6OF11 is used in materials science research and electrochemical studies.
What is the band gap of Fe6OF11?
Fe6OF11 has a DFT-computed band gap of 0.80–1.87 eV across 17 reported structures.
Is Fe6OF11 a metal, semiconductor, or insulator?
With a band gap up to 1.87 eV it is a semiconductor.
Is Fe6OF11 thermodynamically stable?
Fe6OF11 has a lowest energy above hull of 0.030 eV/atom (metastable).
What is the crystal structure of Fe6OF11?
The lowest-energy reported polymorph of Fe6OF11 is orthorhombic symmetry, space group Amm2 (No. 38).
What is the density of Fe6OF11?
The computed density of the ground-state structure of Fe6OF11 is 4.10 g/cm³.
How many polymorphs of Fe6OF11 are known?
17 structures of Fe6OF11 are reported across 3 databases, spanning 4 distinct space groups.
What elements does Fe6OF11 contain?
Fe6OF11 contains F, Fe, and O (3 elements).
Where does the data for Fe6OF11 come from?
Fe6OF11 data is cross-referenced from materials_project, jarvis, mpaloe.
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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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