Na2CoP2O7
Na2CoP2O7 is a stable, wide-gap insulating transition-metal phosphate that serves as a research material for potential electrochemical and energy storage applications.
About Na2CoP2O7
Na2CoP2O7 is a transition-metal phosphate characterized by its wide-gap insulating electronic structure. As a near-hull compound, it is considered thermodynamically stable and a viable candidate for experimental synthesis and structural investigation within the broader family of phosphate-based materials. Its unique arrangement of cobalt and phosphate polyhedra makes it an intriguing subject for fundamental materials science research. The material is primarily studied for its potential roles in advanced electrochemical systems, where the stability of the phosphate framework is essential for performance. By leveraging its specific structural configuration, researchers aim to optimize its properties for future solid-state applications.
Key Properties
Cross-validated computational properties for Na2CoP2O7, aggregated across 1 database.
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 Na2CoP2O7. 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 Na2CoP2O7, 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. |
|---|---|---|---|---|---|
| Pna21 (No. 33) | orthorhombic | 3.32 | 0.0031 | -7.073 | 2.91 |
| P21/c (No. 14) | monoclinic | 3.01 | 0.0060 | -7.071 | 2.89 |
| P-421m (No. 113) | tetragonal | 3.07 | 0.0090 | -7.068 | 2.90 |
| P42/mnm (No. 136) | tetragonal | 3.03 | 0.0098 | -7.067 | 2.90 |
| P-421m (No. 113) | tetragonal | 0.76 | 0.0235 | -2.080 | — |
| P-1 (No. 2) | triclinic | 3.29 | 0.0250 | -7.051 | 3.17 |
| C2/c (No. 15) | monoclinic | 2.37 | 0.0271 | -7.049 | 2.84 |
| P1 (No. 1) | triclinic | 3.01 | 0.0297 | -7.047 | 3.09 |
| Pnma (No. 62) | orthorhombic | 2.68 | 0.0405 | -7.036 | 2.83 |
| Imma (No. 74) | orthorhombic | 2.67 | 0.0565 | -7.020 | 2.51 |
| P-1 (No. 2) | triclinic | 0.00 | 2.1994 | -4.877 | 3.18 |
| P1 (No. 1) | triclinic | 0.00 | 2.4590 | -4.618 | 3.09 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Na2CoP2O7.
Applications
Where Na2CoP2O7 is used.
Frequently Asked Questions
Common questions about Na2CoP2O7, answered from cross-validated data.
What is Na2CoP2O7?
Na2CoP2O7 is a stable, wide-gap insulating transition-metal phosphate that serves as a research material for potential electrochemical and energy storage applications.
What is Na2CoP2O7 used for?
What is the band gap of Na2CoP2O7?
Is Na2CoP2O7 a metal, semiconductor, or insulator?
Is Na2CoP2O7 thermodynamically stable?
What is the crystal structure of Na2CoP2O7?
What is the density of Na2CoP2O7?
How is Na2CoP2O7 synthesized?
What elements does Na2CoP2O7 contain?
Where does the data for Na2CoP2O7 come from?
How It Compares
Within the transition-metal phosphates class.
Within the diverse group of transition-metal phosphates, Na2CoP2O7 occupies a distinct position compared to well-known battery materials like LiFePO4 or LiCoPO4. While its siblings are frequently utilized for their lithium-ion intercalation capabilities, Na2CoP2O7 offers a sodium-based alternative that aligns with the growing interest in sodium-ion battery architectures. It shares the structural complexity found in other pyrophosphates like LiFeP2O7 and LiCrP2O7, yet its specific cobalt-based chemistry provides a different electronic landscape for ion transport and redox activity.
Related Compounds
Other Transition-Metal Phosphates in the database.
Data sources & attribution
- 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)
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