Li5BO4
Li5BO4 is a metastable, insulating lithium oxide compound investigated for its potential utility in solid-state energy storage technologies.
About Li5BO4
Li5BO4 is a lithium-based oxide characterized by its wide-band-gap insulating behavior. As a metastable phase, it represents a specialized configuration within the lithium-oxygen chemical space, attracting interest for its unique structural properties and potential for ion transport applications.
This compound is frequently studied in the context of solid-state electrolyte research and advanced battery materials. Its structural diversity, evidenced by multiple reported crystallographic forms, highlights its complexity as a lithium-rich oxide system.
Key Properties
Cross-validated computational properties for Li5BO4, 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 Li5BO4. 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 Li5BO4, 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. |
|---|---|---|---|---|---|
| Pbca (No. 61) | orthorhombic | 5.46 | 0.0468 | -5.962 | 2.23 |
| — | — | 5.54 | 0.0527 | -2.250 | — |
| Pmmn (No. 59) | orthorhombic | 5.18 | 0.0531 | -5.956 | 2.18 |
| Pbca (No. 61) | orthorhombic | 5.45 | 0.0597 | -5.949 | 2.19 |
| Pmmn (No. 59) | orthorhombic | 5.78 | 0.0619 | -2.280 | — |
| Pbca (No. 61) | orthorhombic | 5.41 | 0.0922 | -5.917 | 2.17 |
| Pmmn (No. 59) | orthorhombic | — | — | — | 2.18 |
| Pmmn (No. 59) | orthorhombic | — | — | — | 2.27 |
| Pmmn (No. 59) | orthorhombic | — | — | — | 2.28 |
Applications
Where Li5BO4 is used.
Frequently Asked Questions
Common questions about Li5BO4, answered from cross-validated data.
What is Li5BO4?
Li5BO4 is a metastable, insulating lithium oxide compound investigated for its potential utility in solid-state energy storage technologies.
What is Li5BO4 used for?
What is the band gap of Li5BO4?
Is Li5BO4 a metal, semiconductor, or insulator?
Is Li5BO4 thermodynamically stable?
What is the crystal structure of Li5BO4?
What is the density of Li5BO4?
How many polymorphs of Li5BO4 are known?
What elements does Li5BO4 contain?
Where does the data for Li5BO4 come from?
How It Compares
Within the lithium oxides class.
Unlike the widely utilized cathode materials in its class such as LiCoO2, LiNiO2, or LiMn2O4, which are known for their robust electrochemical cycling, Li5BO4 is a metastable oxide that serves a different role in materials science. While materials like Li2O act as fundamental building blocks, Li5BO4 is explored more for its specialized ionic properties rather than as a primary active cathode material.
Related Compounds
Other Lithium Oxides in the database.
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)
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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