TiF3
titanium trifluoride · titanium(III) fluoride
Titanium trifluoride is a stable, semiconducting inorganic compound composed of titanium and fluorine.
About titanium trifluoride
Titanium trifluoride is a stable inorganic compound that exists as a semiconducting material. Its position on the convex hull highlights its robust thermodynamic nature, making it a reliable subject for structural analysis in solid-state chemistry.
With nearly two hundred reported structures across major databases, this compound is a highly characterized member of the metal fluoride family. Its electronic properties and structural versatility make it a significant focus for researchers studying transition metal halides.
Key Properties
Cross-validated computational properties for titanium trifluoride, 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 TiF3. 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 TiF3, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0000 | -3.620 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0000 | -7.079 | 2.89 |
| R-3c (No. 167) | trigonal | 0.00 | 0.0000 | -3.466 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0002 | -3.466 | — |
| R-3c (No. 167) | trigonal | 0.00 | 0.0006 | -3.465 | — |
| R-3c (No. 167) | trigonal | 0.00 | 0.0024 | -7.076 | 2.89 |
| — | — | 0.00 | 0.0117 | -3.608 | — |
| — | — | 0.00 | 0.0665 | -3.554 | — |
| — | — | 0.00 | 0.0711 | -3.549 | — |
| — | — | 0.00 | 0.1197 | -3.500 | — |
| — | — | 0.00 | 0.1285 | -3.492 | — |
| — | — | 0.00 | 0.1359 | -3.484 | — |
Applications
Where titanium trifluoride is used.
Frequently Asked Questions
Common questions about titanium trifluoride, answered from cross-validated data.
What is TiF3?
Titanium trifluoride is a stable, semiconducting inorganic compound composed of titanium and fluorine.
What is TiF3 used for?
What is the band gap of TiF3?
Is TiF3 a metal, semiconductor, or insulator?
Is TiF3 thermodynamically stable?
What is the crystal structure of TiF3?
How many polymorphs of TiF3 are known?
What elements does TiF3 contain?
Where does the data for TiF3 come from?
How It Compares
As a well-documented inorganic fluoride, titanium trifluoride serves as a fundamental reference point for understanding the behavior of trivalent transition metal halides. Its stability and structural richness provide a baseline for evaluating the electronic and physical trends observed in similar metal-fluorine systems.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
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