TiF2
TiF2 is a semiconducting titanium fluoride compound that is often studied for its complex structural properties and metastable nature.
About TiF2
TiF2 is a binary fluoride of titanium that exhibits semiconducting electronic behavior. As a material of interest in fundamental inorganic chemistry, it has been the subject of extensive structural investigation across multiple databases, reflecting its complexity and the challenges associated with its synthesis and characterization.
Due to its position relative to the thermodynamic hull, this compound is considered metastable, which makes it a compelling subject for researchers exploring high-pressure phases or non-equilibrium synthesis techniques. Its existence as a semiconducting fluoride distinguishes it from more common, highly insulating metal fluorides.
Key Properties
Cross-validated computational properties for TiF2, 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 TiF2. 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 TiF2, 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. |
|---|---|---|---|---|---|
| — | — | 1.51 | 0.1040 | -3.114 | — |
| Fm-3m (No. 225) | cubic | 0.80 | 0.1591 | -2.922 | — |
| — | — | 0.00 | 0.1721 | -3.046 | — |
| — | — | 0.75 | 0.2198 | -2.998 | — |
| — | — | 0.00 | 0.2473 | -2.971 | — |
| Fm-3m (No. 225) | cubic | 0.44 | 0.2485 | -6.921 | 4.07 |
| — | — | 0.00 | 0.2569 | -2.961 | — |
| — | — | 0.00 | 0.2705 | -2.947 | — |
| — | — | 0.00 | 0.5372 | -2.681 | — |
| — | — | 0.00 | 1.8462 | -1.372 | — |
| P1 (No. 1) | triclinic | — | — | — | 4.87 |
| P1 (No. 1) | triclinic | — | — | — | 2.82 |
Applications
Where TiF2 is used.
Frequently Asked Questions
Common questions about TiF2, answered from cross-validated data.
What is TiF2?
TiF2 is a semiconducting titanium fluoride compound that is often studied for its complex structural properties and metastable nature.
What is TiF2 used for?
What is the band gap of TiF2?
Is TiF2 a metal, semiconductor, or insulator?
Is TiF2 thermodynamically stable?
What is the crystal structure of TiF2?
How many polymorphs of TiF2 are known?
What elements does TiF2 contain?
Where does the data for TiF2 come from?
How It Compares
As a unique titanium fluoride, TiF2 serves as a critical reference point for understanding the transition metal fluoride landscape, where the interplay between d-orbital occupancy and fluorine coordination dictates its electronic and structural stability.
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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