BaNiO2
BaNiO2 is a metastable, semiconducting oxide compound primarily researched for its potential utility in oxygen-evolution catalysis.
About BaNiO2
BaNiO2 is a complex oxide featuring a semiconducting electronic character. As a metastable material, it represents a specialized niche within the broader family of transition metal oxides, offering distinct structural arrangements that influence its reactivity in catalytic environments. Its composition of barium, nickel, and oxygen allows for unique coordination geometries that are of significant interest to researchers exploring advanced functional materials. The compound is primarily studied for its potential role in oxygen-evolution reactions, where its electronic properties are leveraged to facilitate efficient electrochemical processes. By providing a stable yet reactive framework, it serves as a platform for understanding how structural metastability can be tuned to enhance catalytic performance in energy-related applications.
Key Properties
Cross-validated computational properties for BaNiO2, aggregated across 5 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 BaNiO2. 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 BaNiO2, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 0.28 | 0.0000 | -1.989 | — |
| — | — | 2.34 | 0.0696 | -1.894 | — |
| — | — | 1.31 | 0.0986 | -1.865 | — |
| Cmcm (No. 63) | orthorhombic | 2.32 | 0.1170 | -6.303 | 5.84 |
| — | — | 0.00 | 0.6845 | -1.279 | — |
| Cmcm (No. 63) | orthorhombic | — | — | — | 6.21 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 6.02 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 5.84 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 6.07 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 6.04 |
Synthesis Routes
Literature-extracted synthesis procedures targeting BaNiO2.
Applications
Where BaNiO2 is used.
Frequently Asked Questions
Common questions about BaNiO2, answered from cross-validated data.
What is BaNiO2?
BaNiO2 is a metastable, semiconducting oxide compound primarily researched for its potential utility in oxygen-evolution catalysis.
What is BaNiO2 used for?
What is the band gap of BaNiO2?
Is BaNiO2 a metal, semiconductor, or insulator?
Is BaNiO2 thermodynamically stable?
What is the crystal structure of BaNiO2?
How many polymorphs of BaNiO2 are known?
How is BaNiO2 synthesized?
What elements does BaNiO2 contain?
Where does the data for BaNiO2 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the class of oxygen-evolution catalysts, BaNiO2 occupies a distinct position compared to more conventional materials like NiO or the widely utilized layered oxides such as LiCoO2 and LiNiO2. While many of its siblings rely on well-defined layered or spinel architectures to achieve stability and conductivity, BaNiO2 is characterized by its metastable nature, which sets it apart from the more robust, thermodynamically stable perovskite-related structures like LaNiO3 or LaMnO3.
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)
- 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)
- 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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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