Li3TaO4
Li3TaO4 is a thermodynamically stable, wide-band-gap lithium oxide insulator used in materials science research.
About Li3TaO4
Li3TaO4 is a thermodynamically stable lithium oxide that exhibits a wide-band-gap insulating electronic character. As a member of the lithium oxide family, it is defined by its robust structural integrity and is frequently studied for its potential in solid-state ionics and related electrochemical systems.
Because it sits on the convex hull, this compound is highly stable, making it a reliable subject for structural analysis. Its diverse structural landscape, evidenced by numerous reported configurations, highlights its importance in understanding lithium-based ceramic frameworks.
Key Properties
Cross-validated computational properties for Li3TaO4, 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 Li3TaO4. 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 Li3TaO4, 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. |
|---|---|---|---|---|---|
| — | — | 4.67 | 0.0000 | -2.718 | — |
| C2/c (No. 15) | monoclinic | 4.57 | 0.0000 | -7.523 | 5.96 |
| P2/c (No. 13) | monoclinic | 4.50 | 0.0000 | -2.744 | — |
| — | — | 4.68 | 0.0002 | -2.718 | — |
| — | — | 4.86 | 0.0003 | -2.718 | — |
| P2/c (No. 13) | monoclinic | 4.52 | 0.0005 | -7.523 | 6.01 |
| — | — | 4.57 | 0.0006 | -2.718 | — |
| C2/c (No. 15) | monoclinic | 4.55 | 0.0269 | -2.717 | — |
| — | — | 5.54 | 0.0271 | -2.691 | — |
| — | — | 2.67 | 0.0594 | -2.659 | — |
| I4/mmm (No. 139) | tetragonal | 1.58 | 0.0642 | -7.459 | 5.94 |
| I4/mmm (No. 139) | tetragonal | 1.57 | 0.0820 | -2.662 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting Li3TaO4.
Applications
Where Li3TaO4 is used.
Frequently Asked Questions
Common questions about Li3TaO4, answered from cross-validated data.
What is Li3TaO4?
Li3TaO4 is a thermodynamically stable, wide-band-gap lithium oxide insulator used in materials science research.
What is Li3TaO4 used for?
What is the band gap of Li3TaO4?
Is Li3TaO4 a metal, semiconductor, or insulator?
Is Li3TaO4 thermodynamically stable?
What is the crystal structure of Li3TaO4?
What is the density of Li3TaO4?
How many polymorphs of Li3TaO4 are known?
How is Li3TaO4 synthesized?
What elements does Li3TaO4 contain?
Where does the data for Li3TaO4 come from?
How It Compares
Within the lithium oxides class.
Unlike the transition-metal-rich cathode materials in its class such as LiCoO2 or LiNiO2, which are prized for their redox activity and charge storage capabilities, Li3TaO4 functions primarily as a stable, insulating host material. It lacks the variable oxidation states found in LiMn2O4, positioning it instead as a structural component or dielectric candidate within the broader lithium oxide group.
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)
- 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)
- 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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