Li3BiO4
Li3BiO4 is a thermodynamically stable semiconducting lithium oxide that serves as a specialized material in solid-state chemistry research.
About Li3BiO4
Li3BiO4 is a distinct member of the lithium oxide family, characterized by its semiconducting electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a robust crystalline arrangement within the lithium-bismuth-oxygen ternary system.
Its structural integrity and electronic properties make it a subject of interest for researchers investigating ion-conducting materials. The compound's stability suggests potential for long-term performance in specialized electrochemical environments where reliable material behavior is essential.
Key Properties
Cross-validated computational properties for Li3BiO4, 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 Li3BiO4. 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 Li3BiO4, 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. |
|---|---|---|---|---|---|
| — | — | 1.59 | 0.0000 | -1.758 | — |
| P2/c (No. 13) | monoclinic | 1.41 | 0.0000 | -1.706 | — |
| P42/mnm (No. 136) | tetragonal | 1.06 | 0.0000 | -5.563 | 6.08 |
| P2/c (No. 13) | monoclinic | 1.40 | 0.0025 | -5.561 | 5.98 |
| I-43m (No. 217) | cubic | 0.95 | 0.0307 | -5.533 | 5.66 |
| P2/c (No. 13) | monoclinic | — | — | — | 5.90 |
| P2/c (No. 13) | monoclinic | — | — | — | 6.00 |
| P2/c (No. 13) | monoclinic | — | — | — | 5.69 |
| P42/mnm (No. 136) | tetragonal | — | — | — | 5.76 |
| P42/mnm (No. 136) | tetragonal | — | — | — | 5.98 |
| P42/mnm (No. 136) | tetragonal | — | — | — | 6.08 |
| I-43m (No. 217) | cubic | — | — | — | 5.66 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Li3BiO4.
Applications
Where Li3BiO4 is used.
Frequently Asked Questions
Common questions about Li3BiO4, answered from cross-validated data.
What is Li3BiO4?
Li3BiO4 is a thermodynamically stable semiconducting lithium oxide that serves as a specialized material in solid-state chemistry research.
What is Li3BiO4 used for?
What is the band gap of Li3BiO4?
Is Li3BiO4 a metal, semiconductor, or insulator?
Is Li3BiO4 thermodynamically stable?
What is the crystal structure of Li3BiO4?
What is the density of Li3BiO4?
How many polymorphs of Li3BiO4 are known?
How is Li3BiO4 synthesized?
What elements does Li3BiO4 contain?
Where does the data for Li3BiO4 come from?
How It Compares
Within the lithium oxides class.
Unlike the widely utilized cathode materials LiCoO2 and LiMn2O4, which are primarily valued for their high-capacity redox activity in battery systems, Li3BiO4 occupies a different niche within the lithium oxide class. While siblings like Li4SiO4 are often explored for solid-state electrolyte applications, Li3BiO4 offers a unique structural framework that distinguishes it from the more common transition-metal-based 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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