TiI4
Titanium tetraiodide · Titanium(IV) iodide
Titanium tetraiodide is a stable semiconducting compound frequently utilized as a chemical precursor in industrial and laboratory synthesis.
About Titanium tetraiodide
Titanium tetraiodide is a semiconducting inorganic compound that exists as a thermodynamically stable phase. Its structural integrity is well-documented, with numerous reported configurations across various databases, reflecting its significance in solid-state research.
This compound serves as a vital reagent in chemical synthesis, particularly in the production of high-purity titanium metal and specialized thin-film deposition processes. Its unique electronic properties and stability make it a valuable precursor for advanced material fabrication.
Key Properties
Cross-validated computational properties for Titanium tetraiodide, 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 TiI4. 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 TiI4, 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. |
|---|---|---|---|---|---|
| — | — | 1.94 | 0.0000 | -0.899 | — |
| C2/c (No. 15) | monoclinic | 1.09 | 0.0000 | -3.829 | 4.58 |
| C2/c (No. 15) | monoclinic | 0.88 | 0.0000 | -0.751 | — |
| — | — | 1.84 | 0.0011 | -0.898 | — |
| — | — | 1.00 | 0.0397 | -0.859 | — |
| — | — | 1.00 | 0.0397 | -0.859 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 5.53 |
| P1 (No. 1) | triclinic | — | — | — | 9.34 |
| P1 (No. 1) | triclinic | — | — | — | 6.03 |
| P1 (No. 1) | triclinic | — | — | — | 3.62 |
| P-1 (No. 2) | triclinic | — | — | — | 4.78 |
| P-1 (No. 2) | triclinic | — | — | — | 6.06 |
Applications
Where Titanium tetraiodide is used.
Patent Landscape
2 patents reference TiI4 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 7410917 | Atomic layer deposited Zr-Sn-Ti-O films using TiI4 | — | — |
| 6958302 | Atomic layer deposited Zr-Sn-Ti-O films using TiI4 | — | — |
Frequently Asked Questions
Common questions about Titanium tetraiodide, answered from cross-validated data.
What is TiI4?
Titanium tetraiodide is a stable semiconducting compound frequently utilized as a chemical precursor in industrial and laboratory synthesis.
What is TiI4 used for?
What is the band gap of TiI4?
Is TiI4 a metal, semiconductor, or insulator?
Is TiI4 thermodynamically stable?
What is the crystal structure of TiI4?
What is the density of TiI4?
How many polymorphs of TiI4 are known?
What elements does TiI4 contain?
Where does the data for TiI4 come from?
How It Compares
As a stable, semiconducting halide, titanium tetraiodide represents a foundational example of titanium-based inorganic compounds. It plays a critical role in its class by facilitating chemical vapor transport and acting as a versatile building block for complex material synthesis.
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)
- 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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