Li5BO4
Lithium orthoborate
Lithium orthoborate is a crystalline inorganic compound composed of lithium, boron, and oxygen. It is primarily investigated for its properties as a solid-state electrolyte material in advanced energy storage systems.
Overview
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.
5.36–5.56 eV
Range across DFT structures
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.
0.047 eV/atom
Best (lowest) across sources
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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
8
3 databases, 2 space groups
Crystallography
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 | 5.56 | 0.0468 | -5.962 | 2.23 |
| Pmmn (No. 59) | orthorhombic | 5.36 | 0.0531 | -5.956 | 2.18 |
| Pbca (No. 61) | orthorhombic | 5.52 | 0.0597 | -5.949 | 2.19 |
| Pbca (No. 61) | orthorhombic | 5.49 | 0.0922 | -5.917 | 2.17 |
| Pmmn (No. 59) | — | — | — | — | — |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 2.28 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 2.27 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 2.18 |
Uses
Applications
Where Li5BO4 is used.
Solid-state battery researchLithium-ion conductor developmentMaterials science research
Reference
Frequently Asked Questions
Common questions about Li5BO4, answered from cross-validated data.
What is Li5BO4?
Lithium orthoborate is a crystalline inorganic compound composed of lithium, boron, and oxygen. It is primarily investigated for its properties as a solid-state electrolyte material in advanced energy storage systems.
More questions
What is Li5BO4 used for?
Li5BO4 is used in solid-state battery research, lithium-ion conductor development, and materials science research.
What is the band gap of Li5BO4?
Li5BO4 has a DFT-computed band gap of 5.36–5.56 eV across 8 reported structures.
Is Li5BO4 a metal, semiconductor, or insulator?
With a wide band gap up to 5.56 eV it is an insulator / wide-band-gap material.
Is Li5BO4 thermodynamically stable?
Li5BO4 has a lowest energy above hull of 0.047 eV/atom (metastable).
What is the crystal structure of Li5BO4?
The lowest-energy reported polymorph of Li5BO4 is orthorhombic symmetry, space group Pbca (No. 61).
What is the density of Li5BO4?
The computed density of the ground-state structure of Li5BO4 is 2.23 g/cm³.
How many polymorphs of Li5BO4 are known?
8 structures of Li5BO4 are reported across 3 databases, spanning 2 distinct space groups.
What elements does Li5BO4 contain?
Li5BO4 contains B, Li, and O (3 elements).
Where does the data for Li5BO4 come from?
Li5BO4 data is cross-referenced from materials_project, jarvis, mpaloe.
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Related Compounds
Other Lithium Oxides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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