TiNiO3
TiNiO3 is a stable, semiconducting oxide material investigated for its potential role in catalyzing oxygen evolution reactions.
About TiNiO3
TiNiO3 is a semiconducting oxide that sits firmly on the thermodynamic convex hull, indicating significant structural stability. As a member of the oxide oxygen-evolution catalyst family, it is a subject of interest for researchers seeking to optimize electrochemical water splitting processes.
Its electronic character makes it a candidate for integration into catalytic systems where charge transport and surface reactivity are critical. The compound is well-represented in materials databases, reflecting its importance in the ongoing search for efficient, earth-abundant alternatives for sustainable energy applications.
Key Properties
Cross-validated computational properties for TiNiO3, 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 TiNiO3. 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 TiNiO3, 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. |
|---|---|---|---|---|---|
| — | — | 2.69 | 0.0000 | -2.467 | — |
| R-3 (No. 148) | trigonal | 0.00 | 0.0000 | -8.301 | 5.12 |
| R3c (No. 161) | trigonal | 0.60 | 0.0084 | -2.254 | — |
| R3c (No. 161) | trigonal | 0.00 | 0.0140 | -8.287 | 5.13 |
| P1 (No. 1) | triclinic | 1.50 | 0.0159 | -8.285 | 4.93 |
| R-3 (No. 148) | trigonal | 0.78 | 0.0176 | -2.245 | — |
| P1 (No. 1) | triclinic | 2.25 | 0.0184 | -8.282 | 5.12 |
| P1 (No. 1) | triclinic | 1.71 | 0.0200 | -8.281 | 4.97 |
| P1 (No. 1) | triclinic | 2.37 | 0.0203 | -8.280 | 4.96 |
| — | — | 2.27 | 0.1255 | -2.342 | — |
| — | — | 0.00 | 0.3769 | -2.090 | — |
| — | — | 1.96 | 0.3874 | -2.080 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting TiNiO3.
Applications
Where TiNiO3 is used.
Frequently Asked Questions
Common questions about TiNiO3, answered from cross-validated data.
What is TiNiO3?
TiNiO3 is a stable, semiconducting oxide material investigated for its potential role in catalyzing oxygen evolution reactions.
What is TiNiO3 used for?
What is the band gap of TiNiO3?
Is TiNiO3 a metal, semiconductor, or insulator?
Is TiNiO3 thermodynamically stable?
What is the crystal structure of TiNiO3?
What is the density of TiNiO3?
How many polymorphs of TiNiO3 are known?
How is TiNiO3 synthesized?
What elements does TiNiO3 contain?
Where does the data for TiNiO3 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse class of oxide catalysts, TiNiO3 occupies a distinct niche compared to highly studied transition metal oxides like NiO or perovskites such as LaNiO3. While materials like LaNiO3 are frequently explored for their metallic-like conductivity and complex magnetic properties, TiNiO3 offers a different electronic profile that influences its catalytic behavior and surface interaction kinetics during the oxygen evolution reaction.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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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