Ni3OF5
Ni3OF5 is a metastable semiconducting oxyfluoride material researched for its potential as an oxygen-evolution catalyst in electrochemical systems.
About Ni3OF5
Ni3OF5 is a semiconducting oxyfluoride that functions within the broader family of oxide oxygen-evolution catalysts. Its unique composition of nickel, oxygen, and fluorine positions it as a subject of interest for researchers investigating non-traditional catalytic surfaces for water splitting and electrochemical energy storage applications. As a metastable phase, this compound offers distinct structural features compared to conventional binary oxides. Its existence in multiple reported structures highlights its potential utility in complex catalytic environments where surface stability and electronic tuning are critical for performance.
Key Properties
Cross-validated computational properties for Ni3OF5, 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.
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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Ni3OF5. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for Ni3OF5, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 0.01 | 0.0278 | -1.591 | — |
| Pm (No. 6) | monoclinic | 0.00 | 0.0345 | -1.584 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0357 | -1.583 | — |
| P-1 (No. 2) | triclinic | 0.00 | 0.0383 | -1.580 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0391 | -1.579 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0393 | -1.579 | — |
| Pmn21 (No. 31) | orthorhombic | 0.00 | 0.0437 | -1.575 | — |
| Cm (No. 8) | monoclinic | 0.00 | 0.0464 | -1.572 | — |
| P1 (No. 1) | triclinic | 0.02 | 0.0465 | -1.572 | — |
| P-1 (No. 2) | triclinic | 0.00 | 0.0489 | -1.569 | — |
| Pmn21 (No. 31) | orthorhombic | 0.84 | 0.0661 | -5.541 | 4.63 |
| P1 (No. 1) | triclinic | 0.69 | 0.0697 | -5.537 | 4.64 |
Applications
Where Ni3OF5 is used.
Frequently Asked Questions
Common questions about Ni3OF5, answered from cross-validated data.
What is Ni3OF5?
Ni3OF5 is a metastable semiconducting oxyfluoride material researched for its potential as an oxygen-evolution catalyst in electrochemical systems.
What is Ni3OF5 used for?
What is the band gap of Ni3OF5?
Is Ni3OF5 a metal, semiconductor, or insulator?
Is Ni3OF5 thermodynamically stable?
What is the crystal structure of Ni3OF5?
How many polymorphs of Ni3OF5 are known?
What elements does Ni3OF5 contain?
Where does the data for Ni3OF5 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
While common catalysts like NiO and LiCoO2 are widely utilized for their thermodynamic stability and well-understood behavior, Ni3OF5 represents a more specialized, metastable alternative that challenges traditional design paradigms. Unlike the perovskite-structured LaNiO3 or LaMnO3, which are frequently studied for their robust oxygen-evolution activity, Ni3OF5 offers a different chemical landscape by incorporating fluorine, which can significantly alter the electronic environment and surface reactivity of the nickel centers.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
Analyze Ni3OF5 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →