NiTeO3
NiTeO3 is a semiconducting nickel tellurite oxide used as a catalyst for oxygen-evolution reactions in electrochemical systems.
About NiTeO3
NiTeO3 is a semiconducting nickel tellurite that functions as an oxide oxygen-evolution catalyst. Its unique structural arrangement, characterized by a metastable thermodynamic state, makes it an intriguing subject for researchers investigating alternative materials for electrochemical water splitting.
As a member of the broader class of transition metal oxides, this compound leverages the electronic properties of nickel and tellurium to facilitate catalytic processes. Its existence across multiple reported structures highlights its structural versatility in high-energy applications where stable, efficient catalysts are required.
Key Properties
Cross-validated computational properties for NiTeO3, 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 NiTeO3. 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 NiTeO3, 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. |
|---|---|---|---|---|---|
| — | — | 2.28 | 0.0375 | -1.280 | — |
| Pnma (No. 62) | orthorhombic | 2.57 | 0.0463 | -6.126 | 6.50 |
| — | — | 2.56 | 0.0535 | -1.264 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.2340 | -0.742 | — |
| — | — | 1.04 | 0.2376 | -1.080 | — |
| Pnma (No. 62) | orthorhombic | 0.05 | 0.2874 | -5.885 | 6.19 |
| — | — | 0.47 | 0.3593 | -0.958 | — |
| — | — | 0.00 | 0.7497 | -0.568 | — |
| — | — | 0.00 | 1.0603 | -0.257 | — |
| Pnma (No. 62) | orthorhombic | — | — | — | 6.65 |
| Pnma (No. 62) | orthorhombic | — | — | — | 6.50 |
| Pnma (No. 62) | orthorhombic | — | — | — | 6.90 |
Synthesis Routes
Literature-extracted synthesis procedures targeting NiTeO3.
Applications
Where NiTeO3 is used.
Frequently Asked Questions
Common questions about NiTeO3, answered from cross-validated data.
What is NiTeO3?
NiTeO3 is a semiconducting nickel tellurite oxide used as a catalyst for oxygen-evolution reactions in electrochemical systems.
What is NiTeO3 used for?
What is the band gap of NiTeO3?
Is NiTeO3 a metal, semiconductor, or insulator?
Is NiTeO3 thermodynamically stable?
What is the crystal structure of NiTeO3?
What is the density of NiTeO3?
How many polymorphs of NiTeO3 are known?
How is NiTeO3 synthesized?
What elements does NiTeO3 contain?
Where does the data for NiTeO3 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse landscape of oxygen-evolution catalysts, NiTeO3 occupies a distinct niche compared to more conventional transition metal oxides like NiO or complex layered structures such as LiNiO2 and LaNiO3. While many of its siblings are highly stable, well-characterized perovskites or simple binary oxides, NiTeO3 offers a metastable alternative that provides a different electronic environment for surface-active catalytic reactions.
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.
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