LiTaO3
Lithium tantalate · LTO
Lithium tantalate is a stable, insulating ferroelectric material widely used in acoustic and optical signal processing technologies.
About Lithium tantalate
Lithium tantalate is a thermodynamically stable oxide that serves as a cornerstone material in modern electronics. As a wide-band-gap insulator, it is prized for its exceptional piezoelectric and pyroelectric properties which allow it to convert mechanical stress into electrical signals and vice versa.
Its structural versatility is evidenced by the numerous reported configurations found in material databases. This robustness makes it an essential component for high-performance signal processing, telecommunications, and advanced optical components where reliability and stability are paramount.
Key Properties
Cross-validated computational properties for Lithium tantalate, 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 LiTaO3. 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 LiTaO3, 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. |
|---|---|---|---|---|---|
| R3c (No. 161) | trigonal | 3.77 | 0.0000 | -2.927 | — |
| R3c (No. 161) | trigonal | 3.70 | 0.0000 | -8.849 | 7.45 |
| — | — | — | 0.0000 | -2.966 | — |
| — | — | 3.54 | 0.0161 | -2.950 | — |
| — | — | 3.44 | 0.0265 | -2.940 | — |
| — | — | 4.66 | 0.0406 | -2.926 | — |
| — | — | 2.50 | 0.0715 | -2.895 | — |
| — | — | 2.71 | 0.0841 | -2.882 | — |
| P4/mbm (No. 127) | tetragonal | 2.39 | 0.0886 | -8.761 | 6.70 |
| Pnma (No. 62) | orthorhombic | 2.69 | 0.0930 | -2.834 | — |
| P4/mbm (No. 127) | tetragonal | 2.45 | 0.1045 | -2.822 | — |
| Pnma (No. 62) | orthorhombic | 2.47 | 0.1105 | -8.739 | 7.30 |
Synthesis Routes
Literature-extracted synthesis procedures targeting LiTaO3.
Applications
Where Lithium tantalate is used.
Patent Landscape
1 patent reference LiTaO3 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 4196963 | Method for eliminating Li.sub.2 O out-diffusion in LiNbO.sub.3 and LiTaO.sub.3 waveguide structures | — | — |
Frequently Asked Questions
Common questions about Lithium tantalate, answered from cross-validated data.
What is LiTaO3?
Lithium tantalate is a stable, insulating ferroelectric material widely used in acoustic and optical signal processing technologies.
What is LiTaO3 used for?
What is the band gap of LiTaO3?
Is LiTaO3 a metal, semiconductor, or insulator?
Is LiTaO3 thermodynamically stable?
What is the crystal structure of LiTaO3?
How many polymorphs of LiTaO3 are known?
How is LiTaO3 synthesized?
What elements does LiTaO3 contain?
Where does the data for LiTaO3 come from?
How It Compares
Within the lithium oxides class.
Unlike the battery-focused lithium oxides such as LiCoO2 or LiMn2O4, which are primarily valued for their electrochemical activity and ion-transport capabilities, lithium tantalate is defined by its dielectric and ferroelectric characteristics. While its siblings are optimized for energy storage and redox stability, lithium tantalate is engineered for its insulating nature and ability to manipulate electromagnetic waves.
Related Compounds
Other Lithium Oxides in the database.
Data sources & attribution
- 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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