TiOF2
TiOF2 is a metastable, wide-gap insulating oxyfluoride compound characterized by its complex structural arrangements.
About TiOF2
TiOF2 is a complex oxyfluoride compound that functions as a wide-gap insulator. Its electronic structure is defined by its insulating nature, which makes it a subject of interest for fundamental studies in materials science where dielectric properties are critical.
As a metastable phase, this compound represents a unique structural configuration within the titanium-oxygen-fluorine system. Its existence across multiple reported structures highlights the complexity of its synthesis and the potential for tuning its properties for specialized technological applications.
Key Properties
Cross-validated computational properties for TiOF2, 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 TiOF2. 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 TiOF2, 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. |
|---|---|---|---|---|---|
| C2221 (No. 20) | orthorhombic | 3.25 | 0.0000 | -3.405 | — |
| P4/mmm (No. 123) | tetragonal | 2.05 | 0.0507 | -7.737 | 2.94 |
| P21 (No. 4) | monoclinic | 3.90 | 0.0556 | -7.732 | 2.54 |
| — | — | 2.63 | 0.0600 | -3.352 | — |
| — | — | 2.98 | 0.0637 | -3.348 | — |
| — | — | 2.85 | 0.0693 | -3.342 | — |
| — | — | 2.86 | 0.0774 | -3.334 | — |
| P4/mmm (No. 123) | tetragonal | 2.04 | 0.0787 | -3.327 | — |
| P42/mmc (No. 131) | tetragonal | 1.83 | 0.0812 | -7.706 | 2.96 |
| — | — | 1.99 | 0.0960 | -3.316 | — |
| P42/mmc (No. 131) | tetragonal | 1.86 | 0.1157 | -3.290 | — |
| — | — | 2.10 | 0.1597 | -3.252 | — |
Applications
Where TiOF2 is used.
Frequently Asked Questions
Common questions about TiOF2, answered from cross-validated data.
What is TiOF2?
TiOF2 is a metastable, wide-gap insulating oxyfluoride compound characterized by its complex structural arrangements.
What is TiOF2 used for?
What is the band gap of TiOF2?
Is TiOF2 a metal, semiconductor, or insulator?
Is TiOF2 thermodynamically stable?
What is the crystal structure of TiOF2?
What is the density of TiOF2?
How many polymorphs of TiOF2 are known?
What elements does TiOF2 contain?
Where does the data for TiOF2 come from?
How It Compares
As a distinct oxyfluoride, TiOF2 occupies a specialized niche in materials science, serving as a representative example of metastable insulating phases that challenge conventional synthesis pathways.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- 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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