Fe6O7F5
This compound is a complex iron oxyfluoride material characterized by its mixed-anion framework. It is primarily studied in the context of advanced materials research for its potential role in electrochemical energy storage systems.
Overview
Key Properties
Cross-validated computational properties for Fe6O7F5, 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.
0.08–0.32 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.
0.093 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.
26
2 databases, 5 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Fe6O7F5, 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 (No. 5) | monoclinic | 0.32 | 0.0934 | -7.194 | 4.32 |
| Pm (No. 6) | monoclinic | 0.24 | 0.0955 | -7.192 | 4.35 |
| C2 (No. 5) | monoclinic | 0.25 | 0.0979 | -7.190 | 4.36 |
| P1 (No. 1) | triclinic | 0.21 | 0.1002 | -7.187 | 4.35 |
| P1 (No. 1) | triclinic | 0.22 | 0.1008 | -7.187 | 4.33 |
| P1 (No. 1) | triclinic | 0.00 | 0.1064 | -7.181 | 4.44 |
| P1 (No. 1) | triclinic | 0.08 | 0.1085 | -7.179 | 4.34 |
| P1 (No. 1) | triclinic | 0.00 | 0.1112 | -7.176 | 4.30 |
| P1 (No. 1) | triclinic | 0.00 | 0.1113 | -7.176 | 4.47 |
| Cm (No. 8) | monoclinic | 0.00 | 0.1117 | -7.176 | 4.37 |
| Amm2 (No. 38) | orthorhombic | 0.00 | 0.1118 | -7.176 | 4.38 |
| P1 (No. 1) | triclinic | 0.24 | 0.1161 | -7.172 | 4.41 |
Uses
Applications
Where Fe6O7F5 is used.
Battery electrode researchSolid-state chemistry studiesMaterials science experimentation
Reference
Frequently Asked Questions
Common questions about Fe6O7F5, answered from cross-validated data.
What is Fe6O7F5?
This compound is a complex iron oxyfluoride material characterized by its mixed-anion framework. It is primarily studied in the context of advanced materials research for its potential role in electrochemical energy storage systems.
More questions
What is Fe6O7F5 used for?
Fe6O7F5 is used in battery electrode research, solid-state chemistry studies, and materials science experimentation.
What is the band gap of Fe6O7F5?
Fe6O7F5 has a DFT-computed band gap of 0.08–0.32 eV across 26 reported structures.
Is Fe6O7F5 a metal, semiconductor, or insulator?
With a band gap up to 0.32 eV it is a semiconductor.
Is Fe6O7F5 thermodynamically stable?
Fe6O7F5 has a lowest energy above hull of 0.093 eV/atom (metastable).
What is the crystal structure of Fe6O7F5?
The lowest-energy reported polymorph of Fe6O7F5 is monoclinic symmetry, space group C2 (No. 5).
What is the density of Fe6O7F5?
The computed density of the ground-state structure of Fe6O7F5 is 4.32 g/cm³.
How many polymorphs of Fe6O7F5 are known?
26 structures of Fe6O7F5 are reported across 2 databases, spanning 5 distinct space groups.
What elements does Fe6O7F5 contain?
Fe6O7F5 contains F, Fe, and O (3 elements).
Where does the data for Fe6O7F5 come from?
Fe6O7F5 data is cross-referenced from materials_project, jarvis.
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).
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