ZrP2O7
zirconium pyrophosphate · zirconium(IV) pyrophosphate
Zirconium pyrophosphate is a stable, insulating ceramic material utilized in high-temperature applications and specialized material synthesis.
About zirconium pyrophosphate
Zirconium pyrophosphate is a robust inorganic compound characterized by its insulating electronic nature and high thermodynamic stability. Its structural integrity makes it a reliable candidate for applications requiring resistance to harsh chemical and thermal environments. The material is frequently studied for its role in advanced ceramics and as a precursor in the development of functional solid-state materials. Its ability to maintain structural order under diverse conditions underscores its importance in materials science research.
Key Properties
Cross-validated computational properties for zirconium pyrophosphate, 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 ZrP2O7. 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 ZrP2O7, 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 | 4.76 | 0.0000 | -2.724 | — |
| — | — | 4.47 | 0.0000 | -2.965 | — |
| Pa-3 (No. 205) | cubic | 4.47 | 0.0000 | -8.508 | 2.91 |
| — | — | 4.91 | 0.0015 | -2.963 | — |
| Pnnm (No. 58) | orthorhombic | 4.10 | 0.0017 | -8.506 | 2.82 |
| Pnnm (No. 58) | orthorhombic | 4.36 | 0.0060 | -2.718 | — |
| Pnnm (No. 58) | orthorhombic | — | — | — | 2.99 |
| Pbca (No. 61) | orthorhombic | — | — | — | 3.14 |
| Pa-3 (No. 205) | cubic | — | — | — | 3.19 |
| Pbca (No. 61) | orthorhombic | — | — | — | 3.14 |
| Pnnm (No. 58) | orthorhombic | — | — | — | 2.73 |
| Pa-3 (No. 205) | cubic | — | — | — | 3.16 |
Synthesis Routes
Literature-extracted synthesis procedures targeting ZrP2O7.
Applications
Where zirconium pyrophosphate is used.
Frequently Asked Questions
Common questions about zirconium pyrophosphate, answered from cross-validated data.
What is ZrP2O7?
Zirconium pyrophosphate is a stable, insulating ceramic material utilized in high-temperature applications and specialized material synthesis.
What is ZrP2O7 used for?
What is the band gap of ZrP2O7?
Is ZrP2O7 a metal, semiconductor, or insulator?
Is ZrP2O7 thermodynamically stable?
What is the crystal structure of ZrP2O7?
How many polymorphs of ZrP2O7 are known?
How is ZrP2O7 synthesized?
What elements does ZrP2O7 contain?
Where does the data for ZrP2O7 come from?
How It Compares
As a standalone member of its structural family, zirconium pyrophosphate serves as a primary reference point for investigating the properties of zirconium-based phosphate frameworks. Its position on the thermodynamic convex hull highlights its exceptional stability compared to less favorable phases in the system.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- 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.
Analyze ZrP2O7 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →