NiCO3
nickel carbonate · nickel(II) carbonate
Nickel carbonate is a stable semiconducting material utilized as a catalyst for oxygen-evolution reactions in electrochemical applications.
About nickel carbonate
Nickel carbonate is a semiconducting transition metal carbonate that functions within the broader family of oxide-based oxygen-evolution catalysts. As a thermodynamically stable phase, it maintains structural integrity under standard conditions, making it a reliable candidate for catalytic research and material synthesis.
The compound is recognized for its role in electrochemical systems where efficient oxygen evolution is required. Its electronic character allows for charge transfer processes essential for catalytic activity, positioning it as a functional component in the development of advanced energy storage and conversion materials.
Key Properties
Cross-validated computational properties for nickel carbonate, 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 NiCO3. 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 NiCO3, 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. |
|---|---|---|---|---|---|
| — | — | 3.58 | 0.0000 | -1.554 | — |
| R-3c (No. 167) | trigonal | 0.86 | 0.0000 | -1.177 | — |
| R-3c (No. 167) | trigonal | 0.00 | 0.0000 | -7.625 | 4.43 |
| — | — | 2.79 | 0.2215 | -1.332 | — |
| — | — | 0.00 | 0.4894 | -1.064 | — |
| — | — | 0.00 | 2.7757 | 1.222 | — |
| R-3c (No. 167) | trigonal | — | — | — | 4.36 |
| R-3c (No. 167) | trigonal | — | — | — | 4.36 |
| R-3c (No. 167) | trigonal | — | — | — | 4.39 |
| R-3c (No. 167) | trigonal | — | — | — | 4.32 |
| R-3c (No. 167) | trigonal | — | — | — | 4.49 |
| R-3c (No. 167) | trigonal | — | — | — | 4.23 |
Applications
Where nickel carbonate is used.
Patent Landscape
1 patent reference NiCO3 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 4443526 | NiCO.sub.3 Electrode material and electrode | — | — |
Frequently Asked Questions
Common questions about nickel carbonate, answered from cross-validated data.
What is NiCO3?
Nickel carbonate is a stable semiconducting material utilized as a catalyst for oxygen-evolution reactions in electrochemical applications.
What is NiCO3 used for?
What is the band gap of NiCO3?
Is NiCO3 a metal, semiconductor, or insulator?
Is NiCO3 thermodynamically stable?
What is the crystal structure of NiCO3?
How many polymorphs of NiCO3 are known?
What elements does NiCO3 contain?
Where does the data for NiCO3 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse class of oxygen-evolution catalysts, nickel carbonate offers a distinct chemical environment compared to binary oxides like NiO or complex layered structures like LiNiO2 and LiCoO2. While many members of this class rely on perovskite frameworks such as LaNiO3 or LaMnO3 to facilitate catalytic pathways, nickel carbonate provides a different structural motif that complements the performance characteristics of these more traditional transition metal oxides.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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