NiBiO3
NiBiO3 is a stable, semiconducting bismuth-nickel oxide utilized primarily as a catalyst for oxygen-evolution reactions in electrochemical applications.
About NiBiO3
NiBiO3 is a semiconducting oxide that sits firmly on the thermodynamic convex hull, indicating high structural stability. As a member of the oxygen-evolution catalyst class, it serves as a critical material for understanding electrochemical water splitting and surface reactivity in energy-conversion systems. Its presence in multiple structural databases highlights its significance as a subject of ongoing experimental and computational investigation. The compound leverages the synergistic interaction between nickel and bismuth centers to facilitate efficient catalytic pathways. By maintaining a stable framework, it provides a reliable platform for studying charge transfer processes essential for the development of next-generation renewable energy technologies.
Key Properties
Cross-validated computational properties for NiBiO3, 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 NiBiO3. 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 NiBiO3, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -1.151 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0010 | -1.150 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0010 | -1.150 | — |
| R3 (No. 146) | trigonal | 0.00 | 0.0110 | -6.257 | 9.23 |
| R3c (No. 161) | trigonal | 0.00 | 0.0140 | -1.137 | — |
| P-1 (No. 2) | triclinic | 0.00 | 0.0207 | -6.248 | 8.56 |
| — | — | 0.79 | 0.0231 | -1.253 | — |
| P21/m (No. 11) | monoclinic | 0.35 | 0.0322 | -6.236 | 8.76 |
| — | — | 0.00 | 0.0433 | -1.233 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0447 | -6.224 | 8.78 |
| Pm (No. 6) | monoclinic | 0.00 | 0.0505 | -1.100 | — |
| — | — | 0.00 | 0.0524 | -1.224 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting NiBiO3.
Applications
Where NiBiO3 is used.
Frequently Asked Questions
Common questions about NiBiO3, answered from cross-validated data.
What is NiBiO3?
NiBiO3 is a stable, semiconducting bismuth-nickel oxide utilized primarily as a catalyst for oxygen-evolution reactions in electrochemical applications.
What is NiBiO3 used for?
What is the band gap of NiBiO3?
Is NiBiO3 a metal, semiconductor, or insulator?
Is NiBiO3 thermodynamically stable?
What is the crystal structure of NiBiO3?
What is the density of NiBiO3?
How many polymorphs of NiBiO3 are known?
How is NiBiO3 synthesized?
What elements does NiBiO3 contain?
Where does the data for NiBiO3 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse family of oxide oxygen-evolution catalysts, NiBiO3 occupies a distinct niche compared to perovskite-structured materials like LaNiO3 or LaMnO3. While many class members rely on traditional transition metal configurations, NiBiO3 incorporates bismuth to modify its electronic landscape, resulting in a unique semiconducting behavior that contrasts with the more common metallic or highly conductive oxides like LiNiO2 or LiCoO2.
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)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
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