Li7TaO6
Li7TaO6 is a metastable, insulating lithium oxide compound utilized primarily in fundamental materials research.
About Li7TaO6
Li7TaO6 is a complex lithium oxide characterized by its wide-band-gap insulating behavior. As a metastable phase, it represents a unique structural arrangement within the lithium-rich oxide family, offering researchers insight into unconventional stoichiometry and ionic coordination environments.
This compound is of interest in materials science for its potential role in solid-state ionics and advanced ceramic research. Its electronic nature as an insulator distinguishes it from the more conductive transition metal-based oxides, making it a subject of study for specialized dielectric or electrolyte applications.
Key Properties
Cross-validated computational properties for Li7TaO6, 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 Li7TaO6. 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 Li7TaO6, 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. |
|---|---|---|---|---|---|
| R3 (No. 146) | trigonal | 4.37 | 0.0325 | -6.417 | 4.05 |
| — | — | 4.68 | 0.0339 | -2.381 | — |
| — | — | 4.64 | 0.0351 | -2.380 | — |
| R3 (No. 146) | trigonal | 4.45 | 0.0505 | -2.413 | — |
| — | — | 4.29 | 0.1217 | -2.294 | — |
| P-1 (No. 2) | triclinic | — | — | — | 4.25 |
| R3 (No. 146) | trigonal | — | — | — | 4.17 |
| R3 (No. 146) | trigonal | — | — | — | 4.05 |
| R3 (No. 146) | trigonal | — | — | — | 4.24 |
Applications
Where Li7TaO6 is used.
Frequently Asked Questions
Common questions about Li7TaO6, answered from cross-validated data.
What is Li7TaO6?
Li7TaO6 is a metastable, insulating lithium oxide compound utilized primarily in fundamental materials research.
What is Li7TaO6 used for?
What is the band gap of Li7TaO6?
Is Li7TaO6 a metal, semiconductor, or insulator?
Is Li7TaO6 thermodynamically stable?
What is the crystal structure of Li7TaO6?
What is the density of Li7TaO6?
How many polymorphs of Li7TaO6 are known?
What elements does Li7TaO6 contain?
Where does the data for Li7TaO6 come from?
How It Compares
Within the lithium oxides class.
Unlike the highly stable and commercially ubiquitous cathode materials such as LiCoO2, LiMn2O4, and LiNiO2, Li7TaO6 exists in a metastable state. While siblings like Li2O serve as fundamental building blocks in lithium-based chemistry, Li7TaO6 occupies a more niche structural space, reflecting the diverse coordination chemistry possible when tantalum is incorporated into the lithium oxide framework.
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)
- 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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