Ni6OF11
Ni6OF11 is a metastable, semiconducting nickel-based oxyfluoride material primarily investigated for its potential as an oxygen-evolution catalyst.
About Ni6OF11
Ni6OF11 is a unique, metastable semiconducting material categorized within the oxide oxygen-evolution catalysts. Its complex composition of nickel, oxygen, and fluorine allows it to participate in electrochemical processes where efficient oxygen production is required. Due to its distinct electronic character, it serves as a specialized candidate for researchers investigating catalytic pathways in energy storage and conversion systems. The compound is characterized by a significant degree of structural diversity, as evidenced by the numerous reported configurations found in materials databases. This structural flexibility makes it a subject of interest for those studying how metastable phases can be leveraged to optimize catalytic performance in demanding electrochemical environments.
Key Properties
Cross-validated computational properties for Ni6OF11, 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 Ni6OF11. 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 Ni6OF11, 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. |
|---|---|---|---|---|---|
| Cm (No. 8) | monoclinic | 0.28 | 0.0025 | -1.694 | — |
| Pm (No. 6) | monoclinic | 0.00 | 0.0044 | -1.692 | — |
| Amm2 (No. 38) | orthorhombic | 0.04 | 0.0065 | -1.690 | — |
| Amm2 (No. 38) | orthorhombic | 0.23 | 0.0278 | -1.669 | — |
| C2 (No. 5) | monoclinic | 0.21 | 0.0279 | -1.669 | — |
| P1 (No. 1) | triclinic | 0.15 | 0.0295 | -1.667 | — |
| Amm2 (No. 38) | orthorhombic | 0.91 | 0.0354 | -5.528 | 4.66 |
| Cm (No. 8) | monoclinic | 0.89 | 0.0357 | -5.528 | 4.65 |
| P1 (No. 1) | triclinic | 0.87 | 0.0360 | -5.528 | 4.66 |
| C2 (No. 5) | monoclinic | 0.89 | 0.0362 | -5.527 | 4.66 |
| Amm2 (No. 38) | orthorhombic | 0.52 | 0.0381 | -5.526 | 4.68 |
| Amm2 (No. 38) | orthorhombic | 0.52 | 0.0383 | -5.525 | 4.68 |
Applications
Where Ni6OF11 is used.
Frequently Asked Questions
Common questions about Ni6OF11, answered from cross-validated data.
What is Ni6OF11?
Ni6OF11 is a metastable, semiconducting nickel-based oxyfluoride material primarily investigated for its potential as an oxygen-evolution catalyst.
What is Ni6OF11 used for?
What is the band gap of Ni6OF11?
Is Ni6OF11 a metal, semiconductor, or insulator?
Is Ni6OF11 thermodynamically stable?
What is the crystal structure of Ni6OF11?
How many polymorphs of Ni6OF11 are known?
What elements does Ni6OF11 contain?
Where does the data for Ni6OF11 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Unlike the highly stable and widely utilized NiO or the layered lithium-based transition metal oxides like LiNiO2 and LiCoO2, Ni6OF11 exists as a metastable phase. While classic perovskites such as LaNiO3 and LaMnO3 are often studied for their robust structural frameworks, Ni6OF11 offers a different chemical landscape due to the inclusion of fluorine, which modifies its electronic environment compared to standard binary or ternary oxide catalysts.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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