NiOF2
Nickel oxyfluoride is an inorganic compound that combines nickel, oxygen, and fluorine. It is primarily studied for its potential roles in advanced electrochemical energy storage systems and as a precursor in specialized chemical synthesis.
Key Properties
Cross-validated computational properties for NiOF2, 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 NiOF2, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 0.80 | 0.1543 | -5.223 | 3.38 |
| P21/c (No. 14) | Monoclinic | — | — | — | 3.38 |
| P21/c (No. 14) | Monoclinic | — | — | — | 3.56 |
| P21/c (No. 14) | Monoclinic | — | — | — | 3.43 |
| P-6m2 (No. 187) | Hexagonal | — | — | — | 3.37 |
| P21/c (No. 14) | — | — | — | — | — |
| Immm (No. 71) | — | — | — | — | — |
| P3m1 (No. 156) | Trigonal | — | — | — | 4.85 |
| P-6m2 (No. 187) | Hexagonal | — | — | — | 3.87 |
| P21/m (No. 11) | Monoclinic | — | — | — | 5.44 |
| P21/m (No. 11) | Monoclinic | — | — | — | 4.79 |
| P21/m (No. 11) | Monoclinic | — | — | — | 4.67 |
Applications
Where NiOF2 is used.
Frequently Asked Questions
Common questions about NiOF2, answered from cross-validated data.
What is NiOF2?
Nickel oxyfluoride is an inorganic compound that combines nickel, oxygen, and fluorine. It is primarily studied for its potential roles in advanced electrochemical energy storage systems and as a precursor in specialized chemical synthesis.
What is NiOF2 used for?
What is the band gap of NiOF2?
Is NiOF2 a metal, semiconductor, or insulator?
Is NiOF2 thermodynamically stable?
What is the crystal structure of NiOF2?
What is the density of NiOF2?
How many polymorphs of NiOF2 are known?
What elements does NiOF2 contain?
Where does the data for NiOF2 come from?
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).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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