NaBH4
Sodium borohydride · Sodium tetrahydroborate
Sodium borohydride is a stable, insulating hydrogen-storage compound widely utilized as a powerful reducing agent in chemical synthesis.
About Sodium borohydride
Sodium borohydride is a prominent member of the hydrogen storage hydride class, characterized by its wide-band-gap insulating electronic structure. As a thermodynamically stable compound residing on the convex hull, it serves as a robust material for energy storage applications and chemical processing. Its structural versatility is evidenced by the extensive number of reported phases across various databases. Due to its stability and predictable reactivity, it is a cornerstone material in modern inorganic chemistry and energy research. It is frequently employed in laboratory and industrial settings for the selective reduction of organic functional groups and as a reliable source of hydrogen gas.
Key Properties
Cross-validated computational properties for Sodium borohydride, 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 NaBH4. 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 NaBH4, 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. |
|---|---|---|---|---|---|
| P-421c (No. 114) | tetragonal | 6.41 | 0.0000 | -0.375 | — |
| P42/nmc (No. 137) | tetragonal | 6.41 | 0.0000 | -0.375 | — |
| P42/nmc (No. 137) | tetragonal | 6.41 | 0.0000 | -0.375 | — |
| P-421c (No. 114) | tetragonal | 6.41 | 0.0000 | -0.375 | — |
| — | — | 6.37 | 0.0000 | -0.346 | — |
| P42/nmc (No. 137) | tetragonal | 6.31 | 0.0000 | -4.508 | 1.18 |
| — | — | 6.48 | 0.0003 | -0.346 | — |
| P-421c (No. 114) | tetragonal | 6.41 | 0.0003 | -4.507 | 1.17 |
| Pnma (No. 62) | orthorhombic | 6.39 | 0.0031 | -4.504 | 1.16 |
| P42/nmc (No. 137) | tetragonal | 6.43 | 0.0031 | -0.372 | — |
| — | — | 6.66 | 0.0032 | -0.343 | — |
| P42/nmc (No. 137) | tetragonal | 6.43 | 0.0032 | -0.372 | — |
Applications
Where Sodium borohydride is used.
Patent Landscape
2 patents reference NaBH4 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 5178665 | Recovery of dissolved gold by sodium borohydride (NaBH.sub.4) reduction | — | — |
| 4714599 | Process for preparing rhombohedral system boron nitride using NaBH.sub.4 -and NH.sub.4 Cl | — | — |
Frequently Asked Questions
Common questions about Sodium borohydride, answered from cross-validated data.
What is NaBH4?
Sodium borohydride is a stable, insulating hydrogen-storage compound widely utilized as a powerful reducing agent in chemical synthesis.
What is NaBH4 used for?
What is the band gap of NaBH4?
Is NaBH4 a metal, semiconductor, or insulator?
Is NaBH4 thermodynamically stable?
What is the crystal structure of NaBH4?
How many polymorphs of NaBH4 are known?
What elements does NaBH4 contain?
Where does the data for NaBH4 come from?
How It Compares
Within the hydrogen storage hydrides class.
Compared to simple binary hydrides like LiH or MgH2, sodium borohydride offers a more complex structural framework that balances stability with effective hydrogen density. While materials like AlH3 or BH3 are often noted for their high gravimetric capacity, sodium borohydride is distinguished by its superior thermodynamic stability, making it a more practical candidate for long-term storage and handling in real-world applications.
Related Compounds
Other Hydrogen Storage Hydrides in the database.
Data sources & attribution
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
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