Cr2OF2
This inorganic compound is a mixed-anion chromium species containing both oxygen and fluorine. It is primarily studied in the context of solid-state chemistry and materials research for its unique structural properties.
Overview
Key Properties
Cross-validated computational properties for Cr2OF2, 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.
0.53 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.
0.086 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.
10
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Cr2OF2, 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. |
|---|---|---|---|---|---|
| Fddd (No. 70) | orthorhombic | 0.00 | 0.0860 | -8.013 | 2.80 |
| I41/amd (No. 141) | tetragonal | 0.53 | 0.0884 | -8.011 | 2.64 |
| I41/amd (No. 141) | — | — | — | — | — |
| I41/amd (No. 141) | — | — | — | — | — |
| I41/amd (No. 141) | Tetragonal | — | — | — | 2.86 |
| Fddd (No. 70) | Orthorhombic | — | — | — | 2.80 |
| I41/amd (No. 141) | Tetragonal | — | — | — | 2.64 |
| I41/amd (No. 141) | Tetragonal | — | — | — | 2.77 |
| Fddd (No. 70) | Orthorhombic | — | — | — | 3.02 |
| Fddd (No. 70) | Orthorhombic | — | — | — | 2.93 |
Uses
Applications
Where Cr2OF2 is used.
Materials science researchSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about Cr2OF2, answered from cross-validated data.
What is Cr2OF2?
This inorganic compound is a mixed-anion chromium species containing both oxygen and fluorine. It is primarily studied in the context of solid-state chemistry and materials research for its unique structural properties.
More questions
What is Cr2OF2 used for?
Cr2OF2 is used in materials science research and solid-state chemistry studies.
What is the band gap of Cr2OF2?
Cr2OF2 has a DFT-computed band gap of 0.53 eV across 10 reported structures.
Is Cr2OF2 a metal, semiconductor, or insulator?
With a band gap up to 0.53 eV it is a semiconductor.
Is Cr2OF2 thermodynamically stable?
Cr2OF2 has a lowest energy above hull of 0.086 eV/atom (metastable).
What is the crystal structure of Cr2OF2?
The lowest-energy reported polymorph of Cr2OF2 is orthorhombic symmetry, space group Fddd (No. 70).
What is the density of Cr2OF2?
The computed density of the ground-state structure of Cr2OF2 is 2.80 g/cm³.
How many polymorphs of Cr2OF2 are known?
10 structures of Cr2OF2 are reported across 3 databases, spanning 2 distinct space groups.
What elements does Cr2OF2 contain?
Cr2OF2 contains Cr, F, and O (3 elements).
Where does the data for Cr2OF2 come from?
Cr2OF2 data is cross-referenced from materials_project, jarvis, mpaloe.
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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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