Li2BiO3
Li2BiO3 is a semiconducting lithium oxide compound with structural characteristics that make it a promising subject for materials research in energy storage.
About Li2BiO3
Li2BiO3 is a complex lithium oxide characterized by its semiconducting electronic structure. As a near-hull compound, it occupies a favorable energetic position that suggests it is a viable candidate for synthesis and experimental investigation within the broader family of lithium-based oxides.
This material is of significant interest to researchers exploring new pathways for ion transport and electrochemical activity. Its structural diversity, evidenced by numerous reported configurations, highlights its potential utility in developing next-generation battery components and solid-state electrolytes.
Key Properties
Cross-validated computational properties for Li2BiO3, 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 Li2BiO3. 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 Li2BiO3, 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. |
|---|---|---|---|---|---|
| Cmmm (No. 65) | orthorhombic | 0.00 | 0.0203 | -5.610 | 6.14 |
| Cc (No. 9) | monoclinic | 0.00 | 0.0336 | -5.597 | 6.38 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0346 | -1.658 | — |
| C2/c (No. 15) | monoclinic | 1.30 | 0.0525 | -5.578 | 6.15 |
| C2/c (No. 15) | monoclinic | 1.27 | 0.0563 | -5.574 | 6.23 |
| C2/c (No. 15) | monoclinic | 1.28 | 0.0630 | -1.629 | — |
| Pnna (No. 52) | orthorhombic | 0.00 | 0.0809 | -5.550 | 5.69 |
| Pnna (No. 52) | orthorhombic | 0.00 | 0.0863 | -1.606 | — |
| Cmc21 (No. 36) | orthorhombic | 0.00 | 0.0933 | -5.538 | 5.52 |
| — | — | 0.00 | 0.1141 | -1.628 | — |
| Pnna (No. 52) | orthorhombic | — | — | — | 5.96 |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 5.78 |
Applications
Where Li2BiO3 is used.
Frequently Asked Questions
Common questions about Li2BiO3, answered from cross-validated data.
What is Li2BiO3?
Li2BiO3 is a semiconducting lithium oxide compound with structural characteristics that make it a promising subject for materials research in energy storage.
What is Li2BiO3 used for?
What is the band gap of Li2BiO3?
Is Li2BiO3 a metal, semiconductor, or insulator?
Is Li2BiO3 thermodynamically stable?
What is the crystal structure of Li2BiO3?
What is the density of Li2BiO3?
How many polymorphs of Li2BiO3 are known?
What elements does Li2BiO3 contain?
Where does the data for Li2BiO3 come from?
How It Compares
Within the lithium oxides class.
Within the diverse class of lithium oxides, Li2BiO3 occupies a distinct niche compared to well-established cathode materials like LiCoO2 or LiMn2O4. While those siblings are primarily utilized for their high-capacity redox transitions, Li2BiO3 offers a different structural framework that complements the roles of other structural oxides like Li2TiO3 or Li2MnO3 in exploring alternative electrochemical environments.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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