TiI3
TiI3 is a stable semiconducting titanium triiodide used primarily in academic research and chemical synthesis.
About TiI3
Titanium triiodide is a thermodynamically stable inorganic compound composed of titanium and iodine. As a semiconducting material, it represents a significant subject of study, supported by a substantial body of structural data across multiple research databases. Its electronic properties make it a compelling candidate for investigations into transition metal halide behaviors. The material is primarily utilized in academic research and specialized chemical synthesis where the unique coordination environment of titanium within an iodide lattice is required. Its stability on the convex hull ensures it remains a reliable reference point for experimentalists and theorists exploring the broader landscape of metal halides.
Key Properties
Cross-validated computational properties for TiI3, 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.
Reported Structures
Lowest-energy structures reported for TiI3, 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. |
|---|---|---|---|---|---|
| Pmmn (No. 59) | orthorhombic | 0.18 | 0.0000 | -4.206 | 4.62 |
| P63/mcm (No. 193) | hexagonal | 0.00 | 0.0110 | -4.195 | 4.60 |
| Pm (No. 6) | Monoclinic | — | — | — | 9.18 |
| P63/mcm (No. 193) | — | — | — | — | — |
| P21/m (No. 11) | Monoclinic | — | — | — | 5.12 |
| P21/m (No. 11) | Monoclinic | — | — | — | 5.77 |
| P63/mcm (No. 193) | — | — | — | — | — |
| Pmmn (No. 59) | — | — | — | — | — |
| P-1 (No. 2) | Triclinic | — | — | — | 3.75 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.17 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.76 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.91 |
Applications
Where TiI3 is used.
Frequently Asked Questions
Common questions about TiI3, answered from cross-validated data.
What is TiI3?
TiI3 is a stable semiconducting titanium triiodide used primarily in academic research and chemical synthesis.
What is TiI3 used for?
What is the band gap of TiI3?
Is TiI3 a metal, semiconductor, or insulator?
Is TiI3 thermodynamically stable?
What is the crystal structure of TiI3?
What is the density of TiI3?
How many polymorphs of TiI3 are known?
What elements does TiI3 contain?
Where does the data for TiI3 come from?
How It Compares
As a distinct titanium-based halide, TiI3 occupies a specialized niche in inorganic chemistry, serving as a fundamental reference point for understanding the electronic and structural evolution of transition metal trihalides.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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