CaCoO2
CaCoO2 is a stable, semiconducting oxide material utilized in the study of oxygen-evolution catalysis for energy applications.
About CaCoO2
CaCoO2 is a semiconducting oxide that holds a significant place within the family of oxygen-evolution catalysts. As a thermodynamically stable phase located on the convex hull, it exhibits robust structural integrity, which is a critical requirement for materials intended for long-term electrochemical performance. The compound is characterized by its rich structural diversity, with numerous reported configurations across major materials databases.
This material is primarily investigated for its potential in energy conversion and storage applications where oxygen-evolution reactions are central. Its semiconducting electronic nature allows for tunable charge transport properties, making it a subject of interest for researchers aiming to optimize catalytic efficiency in aqueous environments. The stability of the compound ensures that it remains a reliable candidate for further experimental exploration in catalytic systems.
Key Properties
Cross-validated computational properties for CaCoO2, aggregated across 5 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 CaCoO2. 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 CaCoO2, 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 | 1.61 | 0.0000 | -7.031 | 5.83 |
| R-3m (No. 166) | trigonal | 0.00 | 0.0000 | -6.945 | 4.78 |
| I41/a (No. 88) | tetragonal | 1.17 | 0.0201 | -7.010 | 4.75 |
| Pmmn (No. 59) | orthorhombic | 1.95 | 0.0249 | -7.006 | 4.53 |
| Fd-3m (No. 227) | cubic | 2.29 | 0.0490 | -6.982 | 5.00 |
| Cm (No. 8) | monoclinic | 0.00 | 0.0633 | -6.882 | 5.74 |
| Pc (No. 7) | monoclinic | 0.40 | 0.0869 | -6.944 | 5.05 |
| Cmcm (No. 63) | orthorhombic | 0.29 | 0.0892 | -6.941 | 5.05 |
| I41/amd (No. 141) | tetragonal | 1.42 | 0.1014 | -6.929 | 4.44 |
| P1 (No. 1) | triclinic | 0.00 | 0.1134 | -6.934 | 4.03 |
| P21/m (No. 11) | monoclinic | 0.00 | 0.1168 | -6.931 | 3.88 |
| P1 (No. 1) | triclinic | 0.00 | 0.1224 | -6.908 | 4.45 |
Applications
Where CaCoO2 is used.
Frequently Asked Questions
Common questions about CaCoO2, answered from cross-validated data.
What is CaCoO2?
CaCoO2 is a stable, semiconducting oxide material utilized in the study of oxygen-evolution catalysis for energy applications.
What is CaCoO2 used for?
What is the band gap of CaCoO2?
Is CaCoO2 a metal, semiconductor, or insulator?
Is CaCoO2 thermodynamically stable?
What is the crystal structure of CaCoO2?
What is the density of CaCoO2?
How many polymorphs of CaCoO2 are known?
What elements does CaCoO2 contain?
Where does the data for CaCoO2 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the broader class of oxide oxygen-evolution catalysts, CaCoO2 occupies a distinct niche compared to more common battery-related materials like LiCoO2 or LiMn2O4. While LiCoO2 is widely utilized for its intercalation properties in commercial energy storage, CaCoO2 is specifically studied for its catalytic surface activity. It shares the transition metal oxide framework common to perovskite-related structures like LaMnO3 and LaNiO3, yet its unique stoichiometry provides a different structural landscape that influences its catalytic behavior compared to these more traditional perovskite siblings.
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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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