TlNiO3
TlNiO3 is a metastable, semimetallic nickel-based oxide investigated for its catalytic properties in oxygen-evolution processes.
About TlNiO3
TlNiO3 is a complex oxide belonging to the oxygen-evolution catalyst class, characterized by a near-zero-gap electronic structure that suggests semimetallic behavior. Its metastable nature makes it a subject of significant interest for researchers investigating phase stability and catalytic activity in electrochemical systems.
As a member of the nickel-based oxide family, this compound is studied for its potential in energy conversion technologies. The unique interplay between the thallium and nickel cations provides a distinct electronic environment that differentiates it from more traditional insulating or semiconducting oxides.
Key Properties
Cross-validated computational properties for TlNiO3, 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 TlNiO3, 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 | 0.0741 | -5.564 | 9.18 |
| P21/c (No. 14) | monoclinic | 0.10 | 0.0754 | -5.562 | 9.24 |
| R3c (No. 161) | trigonal | 0.00 | 0.1024 | -5.535 | 9.45 |
| Pm (No. 6) | monoclinic | 0.00 | 0.3046 | -5.333 | 8.96 |
| Amm2 (No. 38) | orthorhombic | 0.00 | 0.3659 | -5.272 | 9.49 |
| Cm (No. 8) | monoclinic | 0.00 | 0.3660 | -5.272 | 9.49 |
| R3c (No. 161) | — | — | — | — | — |
| Pm (No. 6) | — | — | — | — | — |
| Pnma (No. 62) | Orthorhombic | — | — | — | 9.18 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 10.11 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 9.68 |
| R3c (No. 161) | Trigonal | — | — | — | 9.45 |
Synthesis Routes
Literature-extracted synthesis procedures targeting TlNiO3.
Applications
Where TlNiO3 is used.
Frequently Asked Questions
Common questions about TlNiO3, answered from cross-validated data.
What is TlNiO3?
TlNiO3 is a metastable, semimetallic nickel-based oxide investigated for its catalytic properties in oxygen-evolution processes.
What is TlNiO3 used for?
What is the band gap of TlNiO3?
Is TlNiO3 a metal, semiconductor, or insulator?
Is TlNiO3 thermodynamically stable?
What is the crystal structure of TlNiO3?
What is the density of TlNiO3?
How many polymorphs of TlNiO3 are known?
How is TlNiO3 synthesized?
What elements does TlNiO3 contain?
Where does the data for TlNiO3 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse group of oxygen-evolution catalysts, TlNiO3 occupies a niche position compared to stable perovskites like LaNiO3 or LaMnO3. While many members of this class, such as NiO or LiCoO2, are well-established for their robustness and industrial utility, TlNiO3 represents a more specialized, metastable phase that challenges standard structural paradigms found in more common battery materials like LiNiO2.
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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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