Li7BiO6
Li7BiO6 is a thermodynamically stable, semiconducting lithium oxide compound characterized by its complex structural composition.
About Li7BiO6
Li7BiO6 is a complex lithium oxide that exists as a thermodynamically stable phase on the convex hull. As a semiconducting material, it represents a specialized member of the lithium oxide family, offering unique structural arrangements that distinguish it from simpler binary oxides. Its stability suggests a robust lattice framework, making it an interesting subject for materials research focused on lithium-ion mobility and electronic properties. The compound is primarily studied within the context of solid-state chemistry and potential electrochemical applications where lithium-rich environments are required. Its existence across multiple structural databases highlights its significance as a well-characterized phase in advanced inorganic materials science.
Key Properties
Cross-validated computational properties for Li7BiO6, 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 Li7BiO6. 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 Li7BiO6, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 1.86 | 0.0000 | -5.334 | 4.40 |
| — | — | 2.35 | 0.0095 | -1.857 | — |
| — | — | 2.56 | 0.0103 | -1.856 | — |
| P1 (No. 1) | triclinic | 1.90 | 0.0128 | -1.874 | — |
| R3 (No. 146) | trigonal | 1.85 | 0.0152 | -5.318 | 4.30 |
| P1 (No. 1) | triclinic | — | — | — | 4.38 |
| P1 (No. 1) | triclinic | — | — | — | 4.35 |
| R3 (No. 146) | trigonal | — | — | — | 4.06 |
| R3 (No. 146) | trigonal | — | — | — | 4.25 |
| P1 (No. 1) | triclinic | — | — | — | 4.18 |
| R3 (No. 146) | trigonal | — | — | — | 4.27 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Li7BiO6.
Applications
Where Li7BiO6 is used.
Frequently Asked Questions
Common questions about Li7BiO6, answered from cross-validated data.
What is Li7BiO6?
Li7BiO6 is a thermodynamically stable, semiconducting lithium oxide compound characterized by its complex structural composition.
What is Li7BiO6 used for?
What is the band gap of Li7BiO6?
Is Li7BiO6 a metal, semiconductor, or insulator?
Is Li7BiO6 thermodynamically stable?
What is the crystal structure of Li7BiO6?
What is the density of Li7BiO6?
How many polymorphs of Li7BiO6 are known?
How is Li7BiO6 synthesized?
What elements does Li7BiO6 contain?
Where does the data for Li7BiO6 come from?
How It Compares
Within the lithium oxides class.
Unlike the widely utilized cathode materials such as LiCoO2 or LiMn2O4, which are optimized for high-capacity energy storage, Li7BiO6 occupies a distinct niche within the lithium oxide class. While Li2O serves as a fundamental binary building block, Li7BiO6 features a more intricate stoichiometry that influences its electronic behavior, setting it apart from the transition-metal-heavy frameworks found in LiNiO2 or Li2MnO3.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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