NaO3
Sodium ozonide is a highly reactive chemical compound containing the ozonide anion. It is primarily studied for its role in specialized chemical synthesis and as a reactive intermediate in laboratory research.
NaO
Overview
Key Properties
Cross-validated computational properties for NaO3, 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.
0.61 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.
0.085 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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
65
3 databases, 16 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for NaO3, 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. |
|---|---|---|---|---|---|
| Imm2 (No. 44) | orthorhombic | 0.61 | 0.0848 | -4.642 | 2.12 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 0.98 |
| C2/m (No. 12) | Monoclinic | — | — | — | 1.41 |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.05 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 3.12 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 2.84 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 2.73 |
| P21/m (No. 11) | Monoclinic | — | — | — | 2.11 |
| P21/m (No. 11) | Monoclinic | — | — | — | 2.15 |
| P1 (No. 1) | Triclinic | — | — | — | 2.28 |
| Pm (No. 6) | Monoclinic | — | — | — | 2.22 |
| C2/m (No. 12) | Monoclinic | — | — | — | 1.25 |
Uses
Applications
Where NaO3 is used.
Chemical synthesisLaboratory research
Reference
Frequently Asked Questions
Common questions about NaO3, answered from cross-validated data.
What is NaO3?
Sodium ozonide is a highly reactive chemical compound containing the ozonide anion. It is primarily studied for its role in specialized chemical synthesis and as a reactive intermediate in laboratory research.
More questions
What is NaO3 used for?
NaO3 is used in chemical synthesis and laboratory research.
What is the band gap of NaO3?
NaO3 has a DFT-computed band gap of 0.61 eV across 65 reported structures.
Is NaO3 a metal, semiconductor, or insulator?
With a band gap up to 0.61 eV it is a semiconductor.
Is NaO3 thermodynamically stable?
NaO3 has a lowest energy above hull of 0.085 eV/atom (metastable).
What is the crystal structure of NaO3?
The lowest-energy reported polymorph of NaO3 is orthorhombic symmetry, space group Imm2 (No. 44).
What is the density of NaO3?
The computed density of the ground-state structure of NaO3 is 2.12 g/cm³.
How many polymorphs of NaO3 are known?
65 structures of NaO3 are reported across 3 databases, spanning 16 distinct space groups.
What elements does NaO3 contain?
NaO3 contains Na and O (2 elements).
Where does the data for NaO3 come from?
NaO3 data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
Analyze NaO3 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →