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.
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. |
|---|---|---|---|---|---|
| R-3 (No. 148) | trigonal | 0.00 | 0.0000 | -8.301 | 5.12 |
| R3c (No. 161) | trigonal | 0.00 | 0.0140 | -8.287 | 5.13 |
| P1 (No. 1) | triclinic | 1.50 | 0.0159 | -8.285 | 4.93 |
| P1 (No. 1) | triclinic | 2.27 | 0.0184 | -8.282 | 5.12 |
| P1 (No. 1) | triclinic | 1.71 | 0.0200 | -8.281 | 4.97 |
| P1 (No. 1) | triclinic | 2.34 | 0.0203 | -8.280 | 4.96 |
| R-3 (No. 148) | Trigonal | — | — | — | 5.12 |
| R-3 (No. 148) | — | — | — | — | — |
| R3c (No. 161) | — | — | — | — | — |
| R-3 (No. 148) | Trigonal | — | — | — | 5.13 |
| R-3 (No. 148) | Trigonal | — | — | — | 4.95 |
| R-3 (No. 148) | Trigonal | — | — | — | 5.12 |
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?
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
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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