TiF4
Titanium tetrafluoride · Titanium(IV) fluoride
Titanium tetrafluoride is a stable, insulating fluoride compound primarily utilized as a chemical reagent and surface treatment agent.
About Titanium tetrafluoride
Titanium tetrafluoride is a stable inorganic compound characterized by its insulating electronic nature. As a member of the transition metal fluoride family, it maintains structural integrity under standard conditions, positioning it as a reliable precursor in various chemical processes.
Its utility stems from its distinct chemical reactivity and thermodynamic stability, which allow it to serve as a specialized reagent. Researchers frequently utilize this compound in materials science for its role in surface modification and as a catalyst in complex organic transformations.
Key Properties
Cross-validated computational properties for Titanium tetrafluoride, 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 TiF4. 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 TiF4, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 4.86 | 0.0000 | -3.430 | — |
| — | — | 4.19 | 0.0000 | -3.513 | — |
| Pnma (No. 62) | orthorhombic | 4.17 | 0.0000 | -6.796 | 3.00 |
| — | — | 4.66 | 0.0149 | -3.498 | — |
| — | — | 2.77 | 0.0368 | -3.476 | — |
| — | — | 3.07 | 0.0473 | -3.466 | — |
| — | — | 4.38 | 0.0693 | -3.444 | — |
| P1 (No. 1) | triclinic | 4.35 | 0.0749 | -6.721 | 2.87 |
| — | — | 3.26 | 0.0935 | -3.420 | — |
| — | — | 3.48 | 0.1184 | -3.395 | — |
| Cm (No. 8) | monoclinic | — | — | — | 2.68 |
| P-1 (No. 2) | triclinic | — | — | — | 3.18 |
Applications
Where Titanium tetrafluoride is used.
Frequently Asked Questions
Common questions about Titanium tetrafluoride, answered from cross-validated data.
What is TiF4?
Titanium tetrafluoride is a stable, insulating fluoride compound primarily utilized as a chemical reagent and surface treatment agent.
What is TiF4 used for?
What is the band gap of TiF4?
Is TiF4 a metal, semiconductor, or insulator?
Is TiF4 thermodynamically stable?
What is the crystal structure of TiF4?
What is the density of TiF4?
How many polymorphs of TiF4 are known?
What elements does TiF4 contain?
Where does the data for TiF4 come from?
How It Compares
As a primary transition metal fluoride, titanium tetrafluoride serves as a fundamental reference point for understanding the behavior of high-oxidation-state titanium halides. Its robust thermodynamic stability makes it a benchmark material for investigating the reactivity and coordination chemistry of metal fluorides in industrial applications.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze TiF4 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →