ZnCoP2O7
ZnCoP2O7 is a transition-metal phosphate compound that functions as a wide-gap insulator and is recognized for its potential for experimental synthesis.
About ZnCoP2O7
ZnCoP2O7 belongs to the transition-metal phosphate family, a class of materials valued for their structural versatility and electronic properties. As a wide-gap insulator, it exhibits robust electronic characteristics that make it a subject of interest for fundamental materials research.
This compound is considered near-hull in terms of thermodynamic stability, suggesting it is a viable candidate for experimental synthesis. Its structural framework, typical of complex phosphates, provides a stable platform for investigating the interactions between zinc and cobalt centers within an oxygen-phosphorus lattice.
Key Properties
Cross-validated computational properties for ZnCoP2O7, 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 ZnCoP2O7, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 2.96 | 0.0118 | -7.227 | 3.96 |
| P-1 (No. 2) | triclinic | 2.44 | 0.0274 | -7.212 | 3.79 |
| P1 (No. 1) | triclinic | 3.06 | 0.0288 | -7.210 | 3.82 |
| P-1 (No. 2) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 1.03 |
Applications
Where ZnCoP2O7 is used.
Frequently Asked Questions
Common questions about ZnCoP2O7, answered from cross-validated data.
What is ZnCoP2O7?
ZnCoP2O7 is a transition-metal phosphate compound that functions as a wide-gap insulator and is recognized for its potential for experimental synthesis.
What is ZnCoP2O7 used for?
What is the band gap of ZnCoP2O7?
Is ZnCoP2O7 a metal, semiconductor, or insulator?
Is ZnCoP2O7 thermodynamically stable?
What is the crystal structure of ZnCoP2O7?
What is the density of ZnCoP2O7?
How many polymorphs of ZnCoP2O7 are known?
What elements does ZnCoP2O7 contain?
Where does the data for ZnCoP2O7 come from?
How It Compares
Within the transition-metal phosphates class.
Within the diverse group of transition-metal phosphates, ZnCoP2O7 occupies a distinct niche compared to well-known battery materials like LiFePO4 or LiCoPO4. While its siblings often focus on high-performance lithium-ion intercalation, ZnCoP2O7 represents the broader structural variety found in pyrophosphate-based systems, sharing some architectural similarities with TiP2O7 and LiFeP2O7 while maintaining its own unique stoichiometry.
Related Compounds
Other Transition-Metal Phosphates 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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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