Li7OsO6
Li7OsO6 is a semiconducting lithium-osmium oxide that is considered a viable candidate for synthesis due to its favorable thermodynamic stability.
About Li7OsO6
Li7OsO6 is a complex lithium oxide characterized by its semiconducting electronic nature. As a material situated near the thermodynamic hull, it represents a promising candidate for experimental synthesis and structural investigation within the broader family of lithium-based oxides. Its unique arrangement of lithium, osmium, and oxygen atoms suggests distinct coordination environments that are of significant interest for fundamental solid-state chemistry studies. The compound is primarily studied for its potential role in developing high-performance electrode materials or specialized electrochemical components where precise electronic control is required. Its structural flexibility and the presence of transition metal centers make it a compelling subject for researchers exploring novel lithium-rich phases.
Key Properties
Cross-validated computational properties for Li7OsO6, 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 Li7OsO6. 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 Li7OsO6, 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 | 0.69 | 0.0136 | -5.875 | 4.34 |
| — | — | 0.86 | 0.0225 | -1.875 | — |
| P1 (No. 1) | triclinic | 0.51 | 0.0428 | -1.904 | — |
| P1 (No. 1) | triclinic | — | — | — | 4.54 |
| P1 (No. 1) | triclinic | — | — | — | 4.34 |
| P1 (No. 1) | triclinic | — | — | — | 4.48 |
Applications
Where Li7OsO6 is used.
Frequently Asked Questions
Common questions about Li7OsO6, answered from cross-validated data.
What is Li7OsO6?
Li7OsO6 is a semiconducting lithium-osmium oxide that is considered a viable candidate for synthesis due to its favorable thermodynamic stability.
What is Li7OsO6 used for?
What is the band gap of Li7OsO6?
Is Li7OsO6 a metal, semiconductor, or insulator?
Is Li7OsO6 thermodynamically stable?
What is the crystal structure of Li7OsO6?
What is the density of Li7OsO6?
How many polymorphs of Li7OsO6 are known?
What elements does Li7OsO6 contain?
Where does the data for Li7OsO6 come from?
How It Compares
Within the lithium oxides class.
Within the diverse class of lithium oxides, Li7OsO6 occupies a niche position compared to well-established battery materials like LiCoO2 or LiMn2O4. While those common members are widely utilized for their robust electrochemical cycling properties, Li7OsO6 is a more specialized, data-rich experimental phase that offers a different structural perspective on lithium-transition metal oxide connectivity, distinct from the simpler binary Li2O or the layered structures found in LiNiO2.
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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