Li3SbO4
Li3SbO4 is a thermodynamically stable, insulating lithium-antimony oxide that exists in several distinct structural forms.
About Li3SbO4
Li3SbO4 is a thermodynamically stable member of the lithium oxide family, characterized by its wide-band-gap insulating electronic profile. Its position on the convex hull suggests a robust structural integrity that makes it a subject of interest for researchers investigating stable lithium-based host lattices.
As a material with multiple reported structural variations, it serves as a valuable case study in the coordination chemistry of lithium-antimony-oxygen systems. Its insulating nature distinguishes it from more conductive transition metal oxides, positioning it as a specialized candidate for dielectric or structural applications within energy-related materials science.
Key Properties
Cross-validated computational properties for Li3SbO4, 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 Li3SbO4. 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 Li3SbO4, 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. |
|---|---|---|---|---|---|
| — | — | 3.60 | 0.0000 | -2.081 | — |
| P2/c (No. 13) | monoclinic | 3.21 | 0.0000 | -2.028 | — |
| P2/c (No. 13) | monoclinic | 3.06 | 0.0000 | -5.920 | 4.58 |
| — | — | 3.41 | 0.0007 | -2.080 | — |
| — | — | 2.84 | 0.0527 | -2.028 | — |
| P2/c (No. 13) | monoclinic | — | — | — | 4.52 |
| P2/c (No. 13) | monoclinic | — | — | — | 4.62 |
| P2/c (No. 13) | monoclinic | — | — | — | 4.49 |
| P2/c (No. 13) | monoclinic | — | — | — | 4.35 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Li3SbO4.
Applications
Where Li3SbO4 is used.
Frequently Asked Questions
Common questions about Li3SbO4, answered from cross-validated data.
What is Li3SbO4?
Li3SbO4 is a thermodynamically stable, insulating lithium-antimony oxide that exists in several distinct structural forms.
What is Li3SbO4 used for?
What is the band gap of Li3SbO4?
Is Li3SbO4 a metal, semiconductor, or insulator?
Is Li3SbO4 thermodynamically stable?
What is the crystal structure of Li3SbO4?
How many polymorphs of Li3SbO4 are known?
How is Li3SbO4 synthesized?
What elements does Li3SbO4 contain?
Where does the data for Li3SbO4 come from?
How It Compares
Within the lithium oxides class.
Unlike the highly active cathode materials LiNiO2, LiMn2O4, and LiCoO2, which are prized for their electronic conductivity and redox capabilities in batteries, Li3SbO4 functions primarily as a stable, insulating oxide. While it shares the lithium-rich oxide classification with compounds like Li2TiO3 and Li4SiO4, its specific chemistry with antimony provides a unique structural framework that differs significantly from the layered or spinel architectures found in common battery-active siblings.
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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