As2Ni2O7
As2Ni2O7 is a metastable semiconducting oxide utilized in research for its potential as an oxygen-evolution catalyst.
About As2Ni2O7
As2Ni2O7 is a complex semiconducting oxide that functions within the class of oxygen-evolution catalysts. Its metastable nature makes it a subject of interest for researchers looking to tune catalytic activity through structural manipulation and electronic configuration.
This compound represents a niche area of transition metal oxide research where the integration of arsenic and nickel creates distinct coordination environments. Its role is primarily explored in the context of electrochemical energy conversion, where stable and efficient catalysts are essential for advancing water-splitting technologies.
Key Properties
Cross-validated computational properties for As2Ni2O7, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of As2Ni2O7. 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 As2Ni2O7, 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 | 0.18 | 0.0250 | -6.588 | 4.79 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0316 | -6.581 | 4.76 |
| C2/m (No. 12) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 2.50 |
| No. 0 | unknown | — | — | — | 5.00 |
Applications
Where As2Ni2O7 is used.
Frequently Asked Questions
Common questions about As2Ni2O7, answered from cross-validated data.
What is As2Ni2O7?
As2Ni2O7 is a metastable semiconducting oxide utilized in research for its potential as an oxygen-evolution catalyst.
What is As2Ni2O7 used for?
What is the band gap of As2Ni2O7?
Is As2Ni2O7 a metal, semiconductor, or insulator?
Is As2Ni2O7 thermodynamically stable?
What is the crystal structure of As2Ni2O7?
What is the density of As2Ni2O7?
How many polymorphs of As2Ni2O7 are known?
What elements does As2Ni2O7 contain?
Where does the data for As2Ni2O7 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Unlike the highly stable and widely utilized NiO or the layered lithium-intercalation oxides like LiNiO2 and LiCoO2, As2Ni2O7 exists in a metastable state that presents unique challenges and opportunities for synthesis. While perovskite-structured materials such as LaNiO3 and LaMnO3 are often favored for their robust electronic properties, As2Ni2O7 offers a different structural framework that distinguishes it from the more conventional spinel or perovskite architectures found in this class.
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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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