ZrP2O7
Zirconium pyrophosphate · Zirconium diphosphate
Zirconium pyrophosphate is a ceramic material known for its exceptional structural stability across a wide range of thermal conditions. It is frequently utilized in high-temperature applications where maintaining precise dimensions despite heat exposure is critical.
OPZr
Overview
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.
4.09–4.47 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
7
3 databases, 2 space groups
Crystallography
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 | 4.47 | 0.0000 | -8.508 | 2.91 |
| Pnnm (No. 58) | orthorhombic | 4.09 | 0.0017 | -8.506 | 2.82 |
| Pa-3 (No. 205) | — | — | — | — | — |
| Pnnm (No. 58) | — | — | — | — | — |
| Pnnm (No. 58) | Orthorhombic | — | — | — | 2.73 |
| Pnnm (No. 58) | Orthorhombic | — | — | — | 2.96 |
| Pnnm (No. 58) | Orthorhombic | — | — | — | 2.80 |
Uses
Applications
Where Zirconium pyrophosphate is used.
Thermal expansion control materialsCatalyst supportsRefractory coatingsSolid electrolyte research
Reference
Frequently Asked Questions
Common questions about Zirconium pyrophosphate, answered from cross-validated data.
What is ZrP2O7?
Zirconium pyrophosphate is a ceramic material known for its exceptional structural stability across a wide range of thermal conditions. It is frequently utilized in high-temperature applications where maintaining precise dimensions despite heat exposure is critical.
What is ZrP2O7 used for?
Zirconium pyrophosphate (ZrP2O7) is used in thermal expansion control materials, catalyst supports, refractory coatings, and solid electrolyte research.
What is the band gap of ZrP2O7?
Zirconium pyrophosphate (ZrP2O7) has a DFT-computed band gap of 4.09–4.47 eV across 7 reported structures.
Is ZrP2O7 a metal, semiconductor, or insulator?
With a wide band gap up to 4.47 eV it is an insulator / wide-band-gap material.
Is ZrP2O7 thermodynamically stable?
Yes — Zirconium pyrophosphate (ZrP2O7) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of ZrP2O7?
The lowest-energy reported polymorph of Zirconium pyrophosphate (ZrP2O7) is cubic symmetry, space group Pa-3 (No. 205).
What is the density of ZrP2O7?
The computed density of the ground-state structure of Zirconium pyrophosphate (ZrP2O7) is 2.91 g/cm³.
How many polymorphs of ZrP2O7 are known?
7 structures of ZrP2O7 are reported across 3 databases, spanning 2 distinct space groups.
What elements does ZrP2O7 contain?
Zirconium pyrophosphate (ZrP2O7) contains O, P, and Zr (3 elements).
Where does the data for ZrP2O7 come from?
ZrP2O7 data is cross-referenced from materials_project, jarvis, mpaloe.
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).
- mpaloe — Data from mpaloe.
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