Li7TaO6
This compound is a lithium-based tantalate ceramic material primarily studied for its properties as a solid-state electrolyte. It is investigated for its potential to facilitate ion transport in advanced energy storage systems.
Overview
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.
4.37 eV
Range across DFT structures
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.
0.033 eV/atom
Best (lowest) across sources
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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
5
3 databases, 1 space group
Crystallography
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 |
| R3 (No. 146) | Trigonal | — | — | — | 4.05 |
| R3 (No. 146) | Trigonal | — | — | — | 4.24 |
| R3 (No. 146) | Trigonal | — | — | — | 4.17 |
| R3 (No. 146) | — | — | — | — | — |
Uses
Applications
Where Li7TaO6 is used.
Solid-state battery researchElectrochemical device developmentMaterials science research
Reference
Frequently Asked Questions
Common questions about Li7TaO6, answered from cross-validated data.
What is Li7TaO6?
This compound is a lithium-based tantalate ceramic material primarily studied for its properties as a solid-state electrolyte. It is investigated for its potential to facilitate ion transport in advanced energy storage systems.
What is Li7TaO6 used for?
Li7TaO6 is used in solid-state battery research, electrochemical device development, and materials science research.
What is the band gap of Li7TaO6?
Li7TaO6 has a DFT-computed band gap of 4.37 eV across 5 reported structures.
Is Li7TaO6 a metal, semiconductor, or insulator?
With a wide band gap up to 4.37 eV it is an insulator / wide-band-gap material.
Is Li7TaO6 thermodynamically stable?
Li7TaO6 has a lowest energy above hull of 0.033 eV/atom (metastable).
What is the crystal structure of Li7TaO6?
The lowest-energy reported polymorph of Li7TaO6 is trigonal symmetry, space group R3 (No. 146).
What is the density of Li7TaO6?
The computed density of the ground-state structure of Li7TaO6 is 4.05 g/cm³.
How many polymorphs of Li7TaO6 are known?
5 structures of Li7TaO6 are reported across 3 databases, spanning 1 distinct space group.
What elements does Li7TaO6 contain?
Li7TaO6 contains Li, O, and Ta (3 elements).
Where does the data for Li7TaO6 come from?
Li7TaO6 data is cross-referenced from materials_project, mpaloe, jarvis.
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Related Compounds
Other Lithium Oxides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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