LiSb3O8
LiSb3O8 is a thermodynamically stable semiconducting lithium oxide characterized by its complex structural arrangements.
About LiSb3O8
LiSb3O8 is a thermodynamically stable lithium oxide that exists on the convex hull, indicating robust structural integrity. As a semiconducting material, it offers unique electronic properties that distinguish it from more common metallic or insulating lithium-based oxides.
Its structural diversity is highlighted by multiple reported configurations across major databases. This complexity makes it a subject of interest for researchers investigating the interplay between lithium ion mobility and the electronic behavior of antimony-based oxide frameworks.
Key Properties
Cross-validated computational properties for LiSb3O8, 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 LiSb3O8. 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 LiSb3O8, 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. |
|---|---|---|---|---|---|
| — | — | 1.50 | 0.0000 | -1.778 | — |
| P21/c (No. 14) | monoclinic | 1.12 | 0.0000 | -1.612 | — |
| P21/c (No. 14) | monoclinic | 0.97 | 0.0000 | -6.450 | 6.13 |
| — | — | 1.68 | 0.0144 | -1.763 | — |
| P21/c (No. 14) | monoclinic | — | — | — | 6.18 |
| P21/c (No. 14) | monoclinic | — | — | — | 5.86 |
| P21/c (No. 14) | monoclinic | — | — | — | 6.41 |
| P21/c (No. 14) | monoclinic | — | — | — | 6.09 |
Applications
Where LiSb3O8 is used.
Frequently Asked Questions
Common questions about LiSb3O8, answered from cross-validated data.
What is LiSb3O8?
LiSb3O8 is a thermodynamically stable semiconducting lithium oxide characterized by its complex structural arrangements.
What is LiSb3O8 used for?
What is the band gap of LiSb3O8?
Is LiSb3O8 a metal, semiconductor, or insulator?
Is LiSb3O8 thermodynamically stable?
What is the crystal structure of LiSb3O8?
How many polymorphs of LiSb3O8 are known?
What elements does LiSb3O8 contain?
Where does the data for LiSb3O8 come from?
How It Compares
Within the lithium oxides class.
While many lithium oxides like LiCoO2 and LiMn2O4 are primarily recognized for their roles in high-capacity battery cathodes, LiSb3O8 occupies a different niche due to its semiconducting nature and distinct chemical composition. Unlike the well-known layered structures of LiNiO2, this compound exhibits a unique arrangement that reflects its specific thermodynamic stability within the broader class of lithium 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)
- 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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