Hf2Ni2O6
Hf2Ni2O6 is a metastable, semiconducting oxide compound primarily studied for its potential utility in oxygen-evolution catalytic processes.
About Hf2Ni2O6
Hf2Ni2O6 is a complex oxide categorized within the family of oxygen-evolution catalysts. As a semiconducting material, it possesses unique electronic characteristics that make it a subject of interest for researchers studying advanced catalytic processes for energy storage and conversion technologies. Although it exists in a metastable state, its structural diversity is evidenced by multiple reported configurations across various databases. This compound represents a specialized niche in oxide chemistry where the interplay between hafnium and nickel ions dictates its potential performance in electrochemical applications. Its semiconducting nature suggests it may offer distinct advantages in charge transfer mechanisms compared to more traditional metallic or insulating catalysts.
Key Properties
Cross-validated computational properties for Hf2Ni2O6, 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 Hf2Ni2O6, 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 | 2.80 | 0.0968 | -8.919 | 8.76 |
| R3c (No. 161) | — | — | — | — | — |
| Fmmm (No. 69) | — | — | — | — | — |
| R3c (No. 161) | — | — | — | — | — |
| I4/mcm (No. 140) | — | — | — | — | — |
| R-3c (No. 167) | — | — | — | — | — |
| R3c (No. 161) | — | — | — | — | — |
| R3c (No. 161) | — | — | — | — | — |
| R-3 (No. 148) | — | — | — | — | — |
| R-3c (No. 167) | — | — | — | — | — |
| R-3 (No. 148) | — | — | — | — | — |
| — | — | — | — | — | 6.09 |
Applications
Where Hf2Ni2O6 is used.
Frequently Asked Questions
Common questions about Hf2Ni2O6, answered from cross-validated data.
What is Hf2Ni2O6?
Hf2Ni2O6 is a metastable, semiconducting oxide compound primarily studied for its potential utility in oxygen-evolution catalytic processes.
What is Hf2Ni2O6 used for?
What is the band gap of Hf2Ni2O6?
Is Hf2Ni2O6 a metal, semiconductor, or insulator?
Is Hf2Ni2O6 thermodynamically stable?
What is the crystal structure of Hf2Ni2O6?
What is the density of Hf2Ni2O6?
How many polymorphs of Hf2Ni2O6 are known?
What elements does Hf2Ni2O6 contain?
Where does the data for Hf2Ni2O6 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the broad class of oxygen-evolution catalysts, Hf2Ni2O6 occupies a distinct position compared to more conventional materials like NiO or the layered lithium-based oxides such as LiCoO2 and LiNiO2. While many members of this class, including LaNiO3 and LaMnO3, are widely utilized for their well-characterized perovskite structures, Hf2Ni2O6 is notable for its metastability and unique elemental composition, differentiating it from the more common transition metal oxides like BiFeO3 or La2NiO4.
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).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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