Fe6O5F7
This compound is an iron-based oxyfluoride material characterized by its complex crystalline structure. It is primarily studied for its potential roles in advanced electrochemical systems and solid-state chemistry research.
Overview
Key Properties
Cross-validated computational properties for Fe6O5F7, 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.
0.85–1.59 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.
0.091 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.
32
2 databases, 5 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Fe6O5F7, 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 | 1.23 | 0.0909 | -7.054 | 4.29 |
| P1 (No. 1) | triclinic | 1.59 | 0.0989 | -7.046 | 4.29 |
| Amm2 (No. 38) | orthorhombic | 1.43 | 0.0997 | -7.045 | 4.29 |
| C2 (No. 5) | monoclinic | 1.43 | 0.1003 | -7.045 | 4.30 |
| P1 (No. 1) | triclinic | 1.12 | 0.1049 | -7.040 | 4.25 |
| P1 (No. 1) | triclinic | 1.13 | 0.1056 | -7.040 | 4.28 |
| Cm (No. 8) | monoclinic | 1.42 | 0.1068 | -7.038 | 4.32 |
| P1 (No. 1) | triclinic | 1.22 | 0.1085 | -7.037 | 4.31 |
| P1 (No. 1) | triclinic | 1.44 | 0.1092 | -7.036 | 4.30 |
| P1 (No. 1) | triclinic | 1.45 | 0.1094 | -7.036 | 4.31 |
| Pm (No. 6) | monoclinic | 0.85 | 0.1097 | -7.035 | 4.31 |
| P1 (No. 1) | triclinic | 1.39 | 0.1112 | -7.034 | 4.25 |
Uses
Applications
Where Fe6O5F7 is used.
Electrochemical researchSolid-state chemistryMaterials science development
Reference
Frequently Asked Questions
Common questions about Fe6O5F7, answered from cross-validated data.
What is Fe6O5F7?
This compound is an iron-based oxyfluoride material characterized by its complex crystalline structure. It is primarily studied for its potential roles in advanced electrochemical systems and solid-state chemistry research.
What is Fe6O5F7 used for?
Fe6O5F7 is used in electrochemical research, solid-state chemistry, and materials science development.
What is the band gap of Fe6O5F7?
Fe6O5F7 has a DFT-computed band gap of 0.85–1.59 eV across 32 reported structures.
Is Fe6O5F7 a metal, semiconductor, or insulator?
With a band gap up to 1.59 eV it is a semiconductor.
Is Fe6O5F7 thermodynamically stable?
Fe6O5F7 has a lowest energy above hull of 0.091 eV/atom (metastable).
What is the crystal structure of Fe6O5F7?
The lowest-energy reported polymorph of Fe6O5F7 is monoclinic symmetry, space group C2 (No. 5).
What is the density of Fe6O5F7?
The computed density of the ground-state structure of Fe6O5F7 is 4.29 g/cm³.
How many polymorphs of Fe6O5F7 are known?
32 structures of Fe6O5F7 are reported across 2 databases, spanning 5 distinct space groups.
What elements does Fe6O5F7 contain?
Fe6O5F7 contains F, Fe, and O (3 elements).
Where does the data for Fe6O5F7 come from?
Fe6O5F7 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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