Li3BO3
Lithium orthoborate · trilithium borate
Lithium orthoborate is a stable, insulating lithium oxide compound used in materials research.
About Lithium orthoborate
Lithium orthoborate is a thermodynamically stable member of the lithium oxide class. As a wide-band-gap insulator, it exhibits robust structural integrity, making it a subject of interest for fundamental materials science studies where chemical stability is paramount. The compound is characterized by multiple reported structural phases across major databases, reflecting its complex coordination environment. Its insulating nature and stability suggest potential utility in specialized electrochemical or ceramic applications where electronic transport must be strictly limited. By serving as a stable host or additive, it contributes to the broader understanding of lithium-based oxide systems.
Key Properties
Cross-validated computational properties for Lithium orthoborate, 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 Li3BO3. 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 Li3BO3, 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 | 5.71 | 0.0000 | -2.451 | — |
| — | — | 5.62 | 0.0000 | -2.441 | — |
| P21/c (No. 14) | monoclinic | 5.15 | 0.0000 | -6.448 | 2.22 |
| — | — | 4.45 | 0.0041 | -2.437 | — |
| — | — | 5.36 | 0.0136 | -2.427 | — |
| — | — | 4.38 | 0.1631 | -2.278 | — |
| — | — | 2.58 | 0.2351 | -2.206 | — |
| P21/c (No. 14) | monoclinic | — | — | — | 2.16 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.14 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.09 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.17 |
Applications
Where Lithium orthoborate is used.
Frequently Asked Questions
Common questions about Lithium orthoborate, answered from cross-validated data.
What is Li3BO3?
Lithium orthoborate is a stable, insulating lithium oxide compound used in materials research.
What is Li3BO3 used for?
What is the band gap of Li3BO3?
Is Li3BO3 a metal, semiconductor, or insulator?
Is Li3BO3 thermodynamically stable?
What is the crystal structure of Li3BO3?
How many polymorphs of Li3BO3 are known?
What elements does Li3BO3 contain?
Where does the data for Li3BO3 come from?
How It Compares
Within the lithium oxides class.
Unlike the transition metal-based members of the lithium oxide class such as LiCoO2, LiNiO2, or LiMn2O4, which are primarily valued for their redox-active electronic properties in battery cathodes, Li3BO3 is a wide-gap insulator. While compounds like Li2O serve as fundamental building blocks, Li3BO3 offers a distinct structural framework that lacks the metallic character found in the more conductive members of the family.
Related Compounds
Other Lithium Oxides 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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