LiTaF6
LiTaF6 is a thermodynamically stable, wide-band-gap insulating compound composed of lithium, tantalum, and fluorine.
About LiTaF6
LiTaF6 is a complex fluoride compound characterized by its wide-band-gap electronic structure, which classifies it as an insulator. Its position on the thermodynamic convex hull indicates high stability, making it a robust candidate for fundamental research into inorganic fluoride systems.
Due to its stable nature and insulating properties, this compound is of significant interest for researchers investigating ionic conductivity and dielectric materials. Its structural diversity, evidenced by multiple reported configurations, suggests a versatile framework for exploring solid-state chemistry.
Key Properties
Cross-validated computational properties for LiTaF6, 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 LiTaF6. 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 LiTaF6, 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. |
|---|---|---|---|---|---|
| — | — | 6.46 | 0.0000 | -3.535 | — |
| R-3 (No. 148) | trigonal | 6.30 | 0.0000 | -3.370 | — |
| R-3 (No. 148) | trigonal | 5.92 | 0.0000 | -6.744 | 4.79 |
| Fm-3m (No. 225) | cubic | 6.80 | 0.0067 | -6.738 | 4.25 |
| Fm-3m (No. 225) | cubic | 6.12 | 0.0129 | -3.357 | — |
| — | — | 6.50 | 0.0514 | -3.483 | — |
| — | — | 5.63 | 0.1062 | -3.429 | — |
| R-3 (No. 148) | trigonal | — | — | — | 4.45 |
| R-3 (No. 148) | trigonal | — | — | — | 4.22 |
| R-3 (No. 148) | trigonal | — | — | — | 4.31 |
Applications
Where LiTaF6 is used.
Frequently Asked Questions
Common questions about LiTaF6, answered from cross-validated data.
What is LiTaF6?
LiTaF6 is a thermodynamically stable, wide-band-gap insulating compound composed of lithium, tantalum, and fluorine.
What is LiTaF6 used for?
What is the band gap of LiTaF6?
Is LiTaF6 a metal, semiconductor, or insulator?
Is LiTaF6 thermodynamically stable?
What is the crystal structure of LiTaF6?
How many polymorphs of LiTaF6 are known?
What elements does LiTaF6 contain?
Where does the data for LiTaF6 come from?
How It Compares
As a distinct inorganic fluoride, LiTaF6 serves as a foundational example of stable, wide-gap insulating materials within its chemical family, providing a benchmark for studying the structural evolution of lithium-tantalum-fluorine systems.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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