NaO2
Sodium superoxide · Sodium hyperoxide
Sodium superoxide is a reactive inorganic compound that acts as a strong oxidizing agent. It is primarily utilized in specialized chemical systems for the generation of oxygen and the absorption of carbon dioxide.
NaO
Overview
Key Properties
Cross-validated computational properties for Sodium superoxide, aggregated across 4 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.
0.48 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)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
142
4 databases, 21 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for NaO2, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 0.48 | 0.0000 | -4.654 | 2.34 |
| Pnnm (No. 58) | orthorhombic | 0.00 | 0.0009 | -4.653 | 2.33 |
| Pbca (No. 61) | orthorhombic | 0.00 | 0.0204 | -4.633 | 2.48 |
| Pa-3 (No. 205) | cubic | 0.00 | 0.0207 | -4.633 | 2.17 |
| P42/mnm (No. 136) | tetragonal | 0.00 | 0.0657 | -4.588 | 2.13 |
| Pbca (No. 61) | orthorhombic | 0.00 | 0.0774 | -4.576 | 2.33 |
| R-3m (No. 166) | trigonal | 0.00 | 0.1158 | -4.538 | 2.46 |
| P42/mnm (No. 136) | — | — | — | — | — |
| P42/mnm (No. 136) | Tetragonal | — | — | — | 2.20 |
| P21/m (No. 11) | Monoclinic | — | — | — | 2.14 |
| Pnnm (No. 58) | — | — | — | — | — |
| C2/m (No. 12) | Monoclinic | — | — | — | 1.31 |
Uses
Applications
Where Sodium superoxide is used.
Oxygen generation systemsChemical oxygen generatorsLaboratory chemical reagent
Reference
Frequently Asked Questions
Common questions about Sodium superoxide, answered from cross-validated data.
What is NaO2?
Sodium superoxide is a reactive inorganic compound that acts as a strong oxidizing agent. It is primarily utilized in specialized chemical systems for the generation of oxygen and the absorption of carbon dioxide.
More questions
What is NaO2 used for?
Sodium superoxide (NaO2) is used in oxygen generation systems, chemical oxygen generators, and laboratory chemical reagent.
What is the band gap of NaO2?
Sodium superoxide (NaO2) has a DFT-computed band gap of 0.48 eV across 142 reported structures.
Is NaO2 a metal, semiconductor, or insulator?
With a band gap up to 0.48 eV it is a semiconductor.
Is NaO2 thermodynamically stable?
Yes — Sodium superoxide (NaO2) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of NaO2?
The lowest-energy reported polymorph of Sodium superoxide (NaO2) is monoclinic symmetry, space group P21/c (No. 14).
What is the density of NaO2?
The computed density of the ground-state structure of Sodium superoxide (NaO2) is 2.34 g/cm³.
How many polymorphs of NaO2 are known?
142 structures of NaO2 are reported across 4 databases, spanning 21 distinct space groups.
What elements does NaO2 contain?
Sodium superoxide (NaO2) contains Na and O (2 elements).
Where does the data for NaO2 come from?
NaO2 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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