NaBiO3
Sodium bismuthate · Sodium bismuth oxide
Sodium bismuthate is a stable semiconducting oxide primarily utilized as a potent oxidizing agent in chemical research and industrial synthesis.
About Sodium bismuthate
Sodium bismuthate is a robust, thermodynamically stable inorganic compound that exists on the convex hull, indicating high structural integrity. As a semiconducting oxide, it plays a critical role in chemical processes where strong oxidative potential is required.
This material is widely recognized for its utility in laboratory settings, particularly for the selective oxidation of various chemical species. Its stability and predictable electronic behavior make it a reliable reagent for specialized synthetic applications.
Key Properties
Cross-validated computational properties for Sodium bismuthate, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of NaBiO3. 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 NaBiO3, 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. |
|---|---|---|---|---|---|
| R-3 (No. 148) | trigonal | 1.11 | 0.0000 | -5.595 | 6.48 |
| R-3 (No. 148) | trigonal | 1.05 | 0.0027 | -1.289 | — |
| — | — | — | 0.0037 | -1.451 | — |
| — | — | 0.74 | 0.0480 | -1.407 | — |
| — | — | 0.61 | 0.0689 | -1.386 | — |
| — | — | 0.62 | 0.0707 | -1.384 | — |
| — | — | 0.00 | 0.1089 | -1.346 | — |
| — | — | 0.61 | 0.1799 | -1.275 | — |
| — | — | 0.00 | 0.1815 | -1.273 | — |
| — | — | 0.00 | 0.1881 | -1.267 | — |
| — | — | 0.00 | 0.1941 | -1.261 | — |
| — | — | 0.24 | 0.3803 | -1.075 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting NaBiO3.
Applications
Where Sodium bismuthate is used.
Frequently Asked Questions
Common questions about Sodium bismuthate, answered from cross-validated data.
What is NaBiO3?
Sodium bismuthate is a stable semiconducting oxide primarily utilized as a potent oxidizing agent in chemical research and industrial synthesis.
What is NaBiO3 used for?
What is the band gap of NaBiO3?
Is NaBiO3 a metal, semiconductor, or insulator?
Is NaBiO3 thermodynamically stable?
What is the crystal structure of NaBiO3?
What is the density of NaBiO3?
How many polymorphs of NaBiO3 are known?
How is NaBiO3 synthesized?
What elements does NaBiO3 contain?
Where does the data for NaBiO3 come from?
How It Compares
As a distinct inorganic oxide, sodium bismuthate serves as a specialized reagent that occupies a unique niche in chemical synthesis, functioning effectively where other standard oxidants may lack the necessary reactivity or stability.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- 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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