LiBiO2
LiBiO2 is a thermodynamically stable lithium-bismuth oxide that functions as a semiconductor.
About LiBiO2
LiBiO2 is a thermodynamically stable member of the lithium oxide family. As a semiconducting material, it exhibits distinct electronic behavior that differentiates it from more common insulating oxides, making it a subject of interest for fundamental materials science studies.
With numerous reported structures, this compound demonstrates significant structural diversity. Its stability on the convex hull suggests it is a robust phase, providing a reliable platform for exploring the interplay between lithium, bismuth, and oxygen in solid-state systems.
Key Properties
Cross-validated computational properties for LiBiO2, 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 LiBiO2. 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 LiBiO2, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 2.95 | 0.0000 | -5.766 | 7.19 |
| Ibam (No. 72) | orthorhombic | 2.12 | 0.0000 | -1.647 | — |
| — | — | 2.10 | 0.0000 | -1.709 | — |
| Ibam (No. 72) | orthorhombic | 2.04 | 0.0018 | -5.764 | 7.27 |
| P4/nmm (No. 129) | tetragonal | 0.77 | 0.0429 | -5.723 | 7.48 |
| — | — | 1.41 | 0.0764 | -1.633 | — |
| — | — | 1.45 | 0.2431 | -1.466 | — |
| Ibam (No. 72) | orthorhombic | — | — | — | 7.09 |
| Ibam (No. 72) | orthorhombic | — | — | — | 7.12 |
| P4/nmm (No. 129) | tetragonal | — | — | — | 7.35 |
| Ibam (No. 72) | orthorhombic | — | — | — | 6.94 |
| Ibam (No. 72) | orthorhombic | — | — | — | 7.31 |
Synthesis Routes
Literature-extracted synthesis procedures targeting LiBiO2.
Applications
Where LiBiO2 is used.
Frequently Asked Questions
Common questions about LiBiO2, answered from cross-validated data.
What is LiBiO2?
LiBiO2 is a thermodynamically stable lithium-bismuth oxide that functions as a semiconductor.
What is LiBiO2 used for?
What is the band gap of LiBiO2?
Is LiBiO2 a metal, semiconductor, or insulator?
Is LiBiO2 thermodynamically stable?
What is the crystal structure of LiBiO2?
How many polymorphs of LiBiO2 are known?
How is LiBiO2 synthesized?
What elements does LiBiO2 contain?
Where does the data for LiBiO2 come from?
How It Compares
Within the lithium oxides class.
Unlike the widely utilized cathode materials in this class, such as LiCoO2 or LiNiO2, which are primarily valued for their electrochemical performance in energy storage, LiBiO2 is characterized by its specific semiconducting nature. While siblings like Li2O serve as fundamental binary oxides, LiBiO2 offers a more complex structural landscape, positioning it as a specialized candidate for research into electronic and optical properties rather than traditional battery cycling.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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