SiP2O7
Silicon pyrophosphate · Silicon diphosphate
Silicon pyrophosphate is a stable, insulating ceramic material used primarily in catalysis and high-temperature industrial applications.
About Silicon pyrophosphate
Silicon pyrophosphate is a chemically robust inorganic compound characterized by its insulating electronic nature. Its position on the thermodynamic convex hull highlights its structural stability, making it a reliable candidate for high-temperature applications where material integrity is paramount.
This material is frequently utilized in industrial chemistry and materials science research. Its unique atomic arrangement allows it to serve as a durable framework for various catalytic processes, benefiting from its inherent resistance to degradation under harsh environmental conditions.
Key Properties
Cross-validated computational properties for Silicon pyrophosphate, aggregated across 2 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 SiP2O7. 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 SiP2O7, 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. |
|---|---|---|---|---|---|
| — | — | 6.36 | 0.0000 | -2.634 | — |
| P21/c (No. 14) | monoclinic | 6.03 | 0.0000 | -2.391 | — |
| P21/c (No. 14) | monoclinic | 5.79 | 0.0000 | -7.871 | 3.09 |
| P21/c (No. 14) | monoclinic | 5.80 | 0.0010 | -7.870 | 3.03 |
| — | — | 6.28 | 0.0023 | -2.631 | — |
| — | — | 6.16 | 0.0028 | -2.631 | — |
| — | — | 6.38 | 0.0032 | -2.630 | — |
| — | — | 6.34 | 0.0033 | -2.630 | — |
| P63/m (No. 176) | hexagonal | 5.75 | 0.0051 | -7.866 | 2.91 |
| P21/c (No. 14) | monoclinic | 6.29 | 0.0077 | -2.383 | — |
| P63/m (No. 176) | hexagonal | 6.23 | 0.0181 | -2.373 | — |
| Pa-3 (No. 205) | cubic | 5.46 | 0.0318 | -7.839 | 2.90 |
Synthesis Routes
Literature-extracted synthesis procedures targeting SiP2O7.
Applications
Where Silicon pyrophosphate is used.
Frequently Asked Questions
Common questions about Silicon pyrophosphate, answered from cross-validated data.
What is SiP2O7?
Silicon pyrophosphate is a stable, insulating ceramic material used primarily in catalysis and high-temperature industrial applications.
What is SiP2O7 used for?
What is the band gap of SiP2O7?
Is SiP2O7 a metal, semiconductor, or insulator?
Is SiP2O7 thermodynamically stable?
What is the crystal structure of SiP2O7?
How many polymorphs of SiP2O7 are known?
How is SiP2O7 synthesized?
What elements does SiP2O7 contain?
Where does the data for SiP2O7 come from?
How It Compares
As a thermodynamically stable insulator, silicon pyrophosphate serves as a foundational example of a phosphate-based ceramic. It represents a well-defined structural archetype within the broader landscape of silicon-phosphorus-oxygen compounds, often serving as a benchmark for stability and chemical inertness in its class.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
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