PO2
Phosphorus dioxide is a binary oxide of phosphorus that exists as a radical species. It is primarily studied in the context of gas-phase chemistry and as an intermediate in the oxidation processes of phosphorus compounds.
OP
Overview
Key Properties
Cross-validated computational properties for PO2, 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.
4.52 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.
0.022 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.
Near hull (likely stable)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
127
3 databases, 31 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for PO2, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 4.52 | 0.0217 | -7.368 | 2.50 |
| Cm (No. 8) | monoclinic | 0.00 | 0.6801 | -6.709 | 1.28 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.25 |
| P1 (No. 1) | Triclinic | — | — | — | 3.12 |
| P-6m2 (No. 187) | Hexagonal | — | — | — | 3.31 |
| C2 (No. 5) | Monoclinic | — | — | — | 3.61 |
| P3m1 (No. 156) | Trigonal | — | — | — | 5.12 |
| P-6m2 (No. 187) | Hexagonal | — | — | — | 2.84 |
| P1 (No. 1) | Triclinic | — | — | — | 3.25 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.81 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.96 |
| P2/m (No. 10) | Monoclinic | — | — | — | 4.84 |
Uses
Applications
Where PO2 is used.
Chemical researchAtmospheric chemistry studiesFundamental molecular spectroscopy
Reference
Frequently Asked Questions
Common questions about PO2, answered from cross-validated data.
What is PO2?
Phosphorus dioxide is a binary oxide of phosphorus that exists as a radical species. It is primarily studied in the context of gas-phase chemistry and as an intermediate in the oxidation processes of phosphorus compounds.
More questions
What is PO2 used for?
PO2 is used in chemical research, atmospheric chemistry studies, and fundamental molecular spectroscopy.
What is the band gap of PO2?
PO2 has a DFT-computed band gap of 4.52 eV across 127 reported structures.
Is PO2 a metal, semiconductor, or insulator?
With a wide band gap up to 4.52 eV it is an insulator / wide-band-gap material.
Is PO2 thermodynamically stable?
PO2 has a lowest energy above hull of 0.022 eV/atom (near hull (likely stable)).
What is the crystal structure of PO2?
The lowest-energy reported polymorph of PO2 is monoclinic symmetry, space group C2/c (No. 15).
What is the density of PO2?
The computed density of the ground-state structure of PO2 is 2.50 g/cm³.
How many polymorphs of PO2 are known?
127 structures of PO2 are reported across 3 databases, spanning 31 distinct space groups.
What elements does PO2 contain?
PO2 contains O and P (2 elements).
Where does the data for PO2 come from?
PO2 data is cross-referenced from materials_project, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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