Li4B2O5
Li4B2O5 is a metastable, wide-gap insulating lithium borate oxide used primarily in fundamental materials research.
About Li4B2O5
Li4B2O5 is a lithium-rich oxide characterized by its wide-gap insulating nature. It exists as a metastable phase within the broader family of lithium-based oxides, offering researchers a unique look at structural diversity in borate-containing frameworks.
Because of its distinct electronic properties, this compound serves as a subject of interest in materials science research. It is primarily utilized in fundamental studies to understand the phase stability and structural evolution of lithium-containing oxides under varying conditions.
Key Properties
Cross-validated computational properties for Li4B2O5, 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 Li4B2O5. 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 Li4B2O5, 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. |
|---|---|---|---|---|---|
| — | — | 5.28 | 0.0323 | -2.466 | — |
| C2/c (No. 15) | monoclinic | 5.15 | 0.0406 | -2.455 | — |
| C2/c (No. 15) | monoclinic | 4.97 | 0.0464 | -6.740 | 2.16 |
| P-1 (No. 2) | triclinic | 5.07 | 0.0732 | -2.422 | — |
| P-1 (No. 2) | triclinic | 4.83 | 0.0736 | -6.712 | 2.18 |
| — | — | 2.02 | 0.9457 | -1.552 | — |
| P-1 (No. 2) | triclinic | — | — | — | 2.24 |
| P-1 (No. 2) | triclinic | — | — | — | 2.18 |
| C2/c (No. 15) | monoclinic | — | — | — | 2.24 |
| C2/c (No. 15) | monoclinic | — | — | — | 2.21 |
| P-1 (No. 2) | triclinic | — | — | — | 2.28 |
| C2/c (No. 15) | monoclinic | — | — | — | 2.16 |
Applications
Where Li4B2O5 is used.
Frequently Asked Questions
Common questions about Li4B2O5, answered from cross-validated data.
What is Li4B2O5?
Li4B2O5 is a metastable, wide-gap insulating lithium borate oxide used primarily in fundamental materials research.
What is Li4B2O5 used for?
What is the band gap of Li4B2O5?
Is Li4B2O5 a metal, semiconductor, or insulator?
Is Li4B2O5 thermodynamically stable?
What is the crystal structure of Li4B2O5?
How many polymorphs of Li4B2O5 are known?
What elements does Li4B2O5 contain?
Where does the data for Li4B2O5 come from?
How It Compares
Within the lithium oxides class.
Unlike the commercially prominent cathode materials in its class such as LiCoO2, LiMn2O4, and LiNiO2, which are valued for their electrochemical activity, Li4B2O5 is a metastable insulator. It shares more structural commonalities with complex lithium silicates like Li4SiO4, focusing on ionic mobility and structural stability rather than the redox-active behavior found in transition-metal-based lithium oxides.
Related Compounds
Other Lithium Oxides in the database.
Data sources & attribution
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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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