NiCO
NiCO is a metastable, insulating nickel-based oxide investigated for its potential role in oxygen-evolution catalytic processes.
About NiCO
NiCO is an inorganic compound categorized within the class of oxide oxygen-evolution catalysts. As a wide-band-gap insulator, it exhibits distinct electronic properties that differentiate it from the metallic or semi-conducting oxides often utilized in electrochemical energy conversion.
Due to its position above the thermodynamic hull, this material is considered metastable, posing significant challenges for synthesis and long-term stability. Its study contributes to the broader understanding of nickel-based oxide systems and their potential roles in complex catalytic environments.
Key Properties
Cross-validated computational properties for NiCO, 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 NiCO, 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. |
|---|---|---|---|---|---|
| Pa-3 (No. 205) | cubic | 4.11 | 0.5371 | -7.621 | 2.58 |
| C2/c (No. 15) | monoclinic | 0.37 | 1.5248 | -6.712 | 1.00 |
| No. 0 | unknown | — | — | — | 0.53 |
| Pmma (No. 51) | Orthorhombic | — | — | — | 3.99 |
| Pmc21 (No. 26) | Orthorhombic | — | — | — | 2.88 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 3.91 |
| P21/m (No. 11) | Monoclinic | — | — | — | 4.30 |
| P21/m (No. 11) | Monoclinic | — | — | — | 3.12 |
| Pmm2 (No. 25) | Orthorhombic | — | — | — | 2.83 |
| P21/m (No. 11) | Monoclinic | — | — | — | 3.87 |
| P2/c (No. 13) | Monoclinic | — | — | — | 3.90 |
| No. 0 | unknown | — | — | — | 0.53 |
Applications
Where NiCO is used.
Frequently Asked Questions
Common questions about NiCO, answered from cross-validated data.
What is NiCO?
NiCO is a metastable, insulating nickel-based oxide investigated for its potential role in oxygen-evolution catalytic processes.
What is NiCO used for?
What is the band gap of NiCO?
Is NiCO a metal, semiconductor, or insulator?
Is NiCO thermodynamically stable?
What is the crystal structure of NiCO?
What is the density of NiCO?
How many polymorphs of NiCO are known?
What elements does NiCO contain?
Where does the data for NiCO come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Unlike the highly stable and widely utilized NiO or the layered lithium-intercalation oxides like LiCoO2 and LiNiO2, NiCO represents a more exotic and less thermodynamically favored phase within the nickel-oxide family, requiring specialized conditions to maintain its structural integrity compared to the robust perovskite structures like LaNiO3 or LaMnO3.
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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- mpaloe — Data from mpaloe.
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