TiP2O7
Titanium pyrophosphate · Titanium(IV) pyrophosphate
TiP2O7 is a thermodynamically stable semiconducting titanium phosphate used primarily in materials research for its structural versatility and thermal robustness.
About Titanium pyrophosphate
Titanium pyrophosphate is a semiconducting member of the transition-metal phosphate family. As a thermodynamically stable phase located on the convex hull, it exhibits robust structural integrity, making it a subject of significant interest within solid-state chemistry and materials science.
With numerous reported structural variations across multiple databases, this compound serves as a versatile platform for investigating phosphate-based frameworks. Its electronic character and stability profile position it as a valuable candidate for exploring ion-conducting pathways and catalytic applications in advanced electrochemical systems.
Key Properties
Cross-validated computational properties for Titanium 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 TiP2O7. 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 TiP2O7, 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. |
|---|---|---|---|---|---|
| — | — | 2.88 | 0.0000 | -2.776 | — |
| P21/c (No. 14) | monoclinic | 2.59 | 0.0000 | -8.297 | 2.77 |
| P-1 (No. 2) | triclinic | 2.28 | 0.0000 | -2.479 | — |
| — | — | 2.42 | 0.0022 | -2.774 | — |
| — | — | 2.88 | 0.0033 | -2.773 | — |
| — | — | 2.99 | 0.0062 | -2.770 | — |
| P21/c (No. 14) | monoclinic | 3.31 | 0.0071 | -8.290 | 2.88 |
| P21 (No. 4) | monoclinic | 2.73 | 0.0078 | -8.290 | 2.83 |
| Pa-3 (No. 205) | cubic | 2.70 | 0.0187 | -8.279 | 2.74 |
| P-1 (No. 2) | triclinic | 2.27 | 0.1030 | -8.194 | 2.86 |
| P21/c (No. 14) | monoclinic | 2.41 | 0.1273 | -8.170 | 2.65 |
| P-1 (No. 2) | triclinic | — | — | — | 2.92 |
Synthesis Routes
Literature-extracted synthesis procedures targeting TiP2O7.
Applications
Where Titanium pyrophosphate is used.
Frequently Asked Questions
Common questions about Titanium pyrophosphate, answered from cross-validated data.
What is TiP2O7?
TiP2O7 is a thermodynamically stable semiconducting titanium phosphate used primarily in materials research for its structural versatility and thermal robustness.
What is TiP2O7 used for?
What is the band gap of TiP2O7?
Is TiP2O7 a metal, semiconductor, or insulator?
Is TiP2O7 thermodynamically stable?
What is the crystal structure of TiP2O7?
What is the density of TiP2O7?
How many polymorphs of TiP2O7 are known?
How is TiP2O7 synthesized?
What elements does TiP2O7 contain?
Where does the data for TiP2O7 come from?
How It Compares
Within the transition-metal phosphates class.
Unlike the lithium-ion battery cathode materials in this class such as LiFePO4 or LiMnPO4, which rely on alkali metal intercalation for energy storage, TiP2O7 functions as a stable structural framework often studied for its thermal resilience and potential as a host material in solid-state electrolytes.
Related Compounds
Other Transition-Metal Phosphates in the database.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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