LiBH4
Lithium borohydride · Lithium tetrahydroborate
Lithium borohydride is a stable, insulating complex hydride primarily researched for its high capacity in solid-state hydrogen storage systems.
About Lithium borohydride
Lithium borohydride is a prominent hydrogen storage hydride characterized by its wide-band-gap insulating electronic structure. As a thermodynamically stable compound residing on the convex hull, it represents a highly efficient medium for chemical energy storage applications.
Its significance stems from its high hydrogen density, making it a focal point for research into solid-state fuel systems. The material's robust stability profile and structural diversity, evidenced by numerous reported configurations, underscore its potential for advanced hydrogen delivery technologies.
Key Properties
Cross-validated computational properties for Lithium 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 LiBH4. 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 LiBH4, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 6.91 | 0.0000 | -0.371 | — |
| Pnma (No. 62) | orthorhombic | 6.86 | 0.0000 | -4.143 | 0.69 |
| — | — | 6.41 | 0.0000 | -0.337 | — |
| Pnma (No. 62) | orthorhombic | 6.81 | 0.0001 | -4.143 | 0.72 |
| Pnma (No. 62) | orthorhombic | 5.99 | 0.0004 | -0.370 | — |
| — | — | 6.79 | 0.0015 | -0.335 | — |
| Ama2 (No. 40) | orthorhombic | 5.61 | 0.0091 | -0.362 | — |
| Ama2 (No. 40) | orthorhombic | 5.61 | 0.0093 | -0.362 | — |
| Ama2 (No. 40) | orthorhombic | 5.42 | 0.0211 | -4.122 | 0.72 |
| — | — | 5.57 | 0.0225 | -0.314 | — |
| P63mc (No. 186) | hexagonal | 6.82 | 0.0276 | -4.116 | 0.64 |
| — | — | 6.19 | 0.0324 | -0.304 | — |
Applications
Where Lithium borohydride is used.
Patent Landscape
1 patent reference LiBH4 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 11769873 | Ion conductor containing Li2B12H12 and LiBH4, method for producing same, and solid electrolyte for all-solid-s | — | — |
Frequently Asked Questions
Common questions about Lithium borohydride, answered from cross-validated data.
What is LiBH4?
Lithium borohydride is a stable, insulating complex hydride primarily researched for its high capacity in solid-state hydrogen storage systems.
What is LiBH4 used for?
What is the band gap of LiBH4?
Is LiBH4 a metal, semiconductor, or insulator?
Is LiBH4 thermodynamically stable?
What is the crystal structure of LiBH4?
How many polymorphs of LiBH4 are known?
What elements does LiBH4 contain?
Where does the data for LiBH4 come from?
How It Compares
Within the hydrogen storage hydrides class.
Within the class of hydrogen storage hydrides, lithium borohydride offers a distinct balance of stability compared to simpler binary hydrides like LiH or MgH2. While compounds such as AlH3 or BH3 often present challenges regarding kinetic release or synthesis, lithium borohydride is recognized for its relative thermodynamic favorability and structural complexity.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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.
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