Li2TiF6
Li2TiF6 is a thermodynamically stable, wide-band-gap insulating fluoride compound containing lithium and titanium.
About Li2TiF6
Li2TiF6 is a thermodynamically stable inorganic fluoride compound that exists on the convex hull of its constituent elements. Its structural integrity and chemical composition make it a subject of interest for materials scientists studying complex lithium-based fluorides. As a wide-band-gap insulator, this material exhibits electronic characteristics typical of stable ionic fluoride lattices, which are often explored for their potential in solid-state electrochemical applications. Its position on the convex hull indicates a robust phase that remains stable under standard conditions, providing a reliable baseline for structural and computational investigations. The compound serves as a valuable model for understanding the coordination chemistry of titanium within lithium-rich fluoride environments.
Key Properties
Cross-validated computational properties for Li2TiF6, aggregated across 2 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 Li2TiF6. 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 Li2TiF6, 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. |
|---|---|---|---|---|---|
| P42/mnm (No. 136) | tetragonal | 4.37 | 0.0000 | -6.107 | 3.12 |
| — | — | 4.35 | 0.0000 | -3.461 | — |
| P42/mnm (No. 136) | tetragonal | 4.33 | 0.0000 | -3.409 | — |
| — | — | 4.34 | 0.0093 | -3.451 | — |
| — | — | 4.56 | 0.0127 | -3.448 | — |
| — | — | 4.36 | 0.0283 | -3.432 | — |
| — | — | 4.75 | 0.2886 | -3.172 | — |
| P42/mnm (No. 136) | tetragonal | — | — | — | 3.05 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Li2TiF6.
Applications
Where Li2TiF6 is used.
Frequently Asked Questions
Common questions about Li2TiF6, answered from cross-validated data.
What is Li2TiF6?
Li2TiF6 is a thermodynamically stable, wide-band-gap insulating fluoride compound containing lithium and titanium.
What is Li2TiF6 used for?
What is the band gap of Li2TiF6?
Is Li2TiF6 a metal, semiconductor, or insulator?
Is Li2TiF6 thermodynamically stable?
What is the crystal structure of Li2TiF6?
What is the density of Li2TiF6?
How many polymorphs of Li2TiF6 are known?
How is Li2TiF6 synthesized?
What elements does Li2TiF6 contain?
Where does the data for Li2TiF6 come from?
How It Compares
As a thermodynamically stable fluoride, Li2TiF6 occupies a distinct niche within the broader landscape of lithium-titanium-fluorine systems. While many complex fluorides are prone to instability or phase transitions, this compound maintains a consistent structural profile, making it a reliable reference point for researchers investigating the insulating properties of metal-fluoride frameworks.
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)
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