O3P1Zr1
zirconium phosphite · ZrPO3
Zirconium phosphite is a stable, wide-gap insulating compound composed of zirconium, phosphorus, and oxygen.
About zirconium phosphite
Zirconium phosphite is a solid-state inorganic compound characterized by its wide-gap insulating electronic profile. As a material that resides on the convex hull, it exhibits significant thermodynamic stability, making it a robust candidate for structural and functional applications in materials science.
Its composition of zirconium, phosphorus, and oxygen allows for unique coordination environments that are of interest in chemical synthesis and catalysis. The material is recognized for its structural versatility, with multiple reported configurations that highlight its complex bonding behavior.
Key Properties
Cross-validated computational properties for zirconium phosphite, 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 O3P1Zr1, 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. |
|---|---|---|---|---|---|
| Pca21 (No. 29) | orthorhombic | 4.11 | 0.0000 | -8.120 | 4.31 |
| C2/c (No. 15) | monoclinic | 4.11 | 0.0086 | -8.111 | 4.34 |
| Pm-3m (No. 221) | — | — | — | — | — |
| Pm-3m (No. 221) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 0.96 |
Applications
Where zirconium phosphite is used.
Frequently Asked Questions
Common questions about zirconium phosphite, answered from cross-validated data.
What is O3P1Zr1?
Zirconium phosphite is a stable, wide-gap insulating compound composed of zirconium, phosphorus, and oxygen.
What is O3P1Zr1 used for?
What is the band gap of O3P1Zr1?
Is O3P1Zr1 a metal, semiconductor, or insulator?
Is O3P1Zr1 thermodynamically stable?
What is the crystal structure of O3P1Zr1?
What is the density of O3P1Zr1?
How many polymorphs of O3P1Zr1 are known?
What elements does O3P1Zr1 contain?
Where does the data for O3P1Zr1 come from?
How It Compares
As a stable inorganic phase, zirconium phosphite represents a foundational building block in the study of zirconium-based oxyphosphides, serving as a benchmark for stability and structural integrity within this chemical family.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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