Na2TiF6
Na2TiF6 is a thermodynamically stable, wide-band-gap insulating compound composed of sodium, titanium, and fluorine.
About Na2TiF6
Na2TiF6 is a thermodynamically stable inorganic compound characterized by its insulating electronic nature. As a member of the fluoride family, it exhibits significant structural diversity, with numerous reported configurations across various databases that highlight its versatility in solid-state chemistry.
Its stability on the convex hull makes it a robust candidate for research into fluoride-based materials. The wide-band-gap nature of the compound suggests it may be suitable for applications requiring electrical insulation or specific optical properties where electronic conductivity must be minimized.
Key Properties
Cross-validated computational properties for Na2TiF6, 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 Na2TiF6. 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 Na2TiF6, 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. |
|---|---|---|---|---|---|
| P321 (No. 150) | trigonal | 4.74 | 0.0000 | -3.351 | — |
| — | — | 4.55 | 0.0000 | -3.447 | — |
| P321 (No. 150) | trigonal | 4.18 | 0.0000 | -5.945 | 2.85 |
| — | — | 4.89 | 0.0268 | -3.420 | — |
| P-3m1 (No. 164) | trigonal | 4.57 | 0.0358 | -3.315 | — |
| P-3m1 (No. 164) | trigonal | 4.63 | 0.0424 | -5.902 | 2.96 |
| — | — | 4.56 | 0.0465 | -3.401 | — |
| — | — | 4.74 | 0.1439 | -3.303 | — |
| P-3m1 (No. 164) | trigonal | — | — | — | 2.75 |
| P321 (No. 150) | trigonal | — | — | — | 2.70 |
| P321 (No. 150) | trigonal | — | — | — | 2.75 |
| P321 (No. 150) | trigonal | — | — | — | 2.63 |
Applications
Where Na2TiF6 is used.
Frequently Asked Questions
Common questions about Na2TiF6, answered from cross-validated data.
What is Na2TiF6?
Na2TiF6 is a thermodynamically stable, wide-band-gap insulating compound composed of sodium, titanium, and fluorine.
What is Na2TiF6 used for?
What is the band gap of Na2TiF6?
Is Na2TiF6 a metal, semiconductor, or insulator?
Is Na2TiF6 thermodynamically stable?
What is the crystal structure of Na2TiF6?
How many polymorphs of Na2TiF6 are known?
What elements does Na2TiF6 contain?
Where does the data for Na2TiF6 come from?
How It Compares
As a stable fluoride compound, Na2TiF6 serves as a representative example of how alkali and transition metal combinations can form robust, insulating lattice structures. While it exists as a distinct chemical entity, it shares the fundamental characteristics of stability and insulating behavior common to many complex metal fluorides used in specialized chemical and materials research.
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)
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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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