Cu2OF2
This inorganic compound is a copper oxyfluoride that features a complex crystal structure involving copper, oxygen, and fluorine atoms. It is primarily studied in academic research for its unique magnetic properties and structural characteristics in the field of solid-state chemistry.
Key Properties
Cross-validated computational properties for Cu2OF2, 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.
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.
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.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Reported Structures
Lowest-energy structures reported for Cu2OF2, 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. |
|---|---|---|---|---|---|
| I41/amd (No. 141) | tetragonal | 0.00 | 0.0304 | -4.828 | 3.63 |
| Fddd (No. 70) | orthorhombic | 0.00 | 0.0309 | -4.828 | 3.80 |
| C2/c (No. 15) | monoclinic | 0.05 | 0.0419 | -4.817 | 3.82 |
| P1 (No. 1) | triclinic | 0.10 | 0.0677 | -4.791 | 5.15 |
| C2/c (No. 15) | monoclinic | 0.00 | 0.0804 | -4.778 | 5.44 |
| I41/amd (No. 141) | — | — | — | — | — |
| Fddd (No. 70) | Orthorhombic | — | — | — | 3.80 |
| Fddd (No. 70) | Orthorhombic | — | — | — | 3.98 |
| Fddd (No. 70) | Orthorhombic | — | — | — | 3.92 |
| C2/c (No. 15) | Monoclinic | — | — | — | 5.44 |
| C2/c (No. 15) | Monoclinic | — | — | — | 5.67 |
| I41/amd (No. 141) | Tetragonal | — | — | — | 3.79 |
Applications
Where Cu2OF2 is used.
Frequently Asked Questions
Common questions about Cu2OF2, answered from cross-validated data.
What is Cu2OF2?
This inorganic compound is a copper oxyfluoride that features a complex crystal structure involving copper, oxygen, and fluorine atoms. It is primarily studied in academic research for its unique magnetic properties and structural characteristics in the field of solid-state chemistry.
What is Cu2OF2 used for?
What is the band gap of Cu2OF2?
Is Cu2OF2 a metal, semiconductor, or insulator?
Is Cu2OF2 thermodynamically stable?
What is the crystal structure of Cu2OF2?
What is the density of Cu2OF2?
How many polymorphs of Cu2OF2 are known?
What elements does Cu2OF2 contain?
Where does the data for Cu2OF2 come from?
Related Compounds
Other Spinel Oxide 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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