ZrI4
zirconium tetraiodide · zirconium(IV) iodide
Zirconium tetraiodide is a stable semiconducting compound widely used in the purification and chemical vapor transport of zirconium metal.
About zirconium tetraiodide
Zirconium tetraiodide is a thermodynamically stable halide compound that exhibits semiconducting electronic properties. As a member of the zirconium halide family, it serves as a critical intermediate in chemical processes where high-purity metal is required, leveraging its ability to undergo reversible decomposition at elevated temperatures.
Its structural versatility is highlighted by a significant number of reported crystal phases across multiple databases. This complexity makes it a subject of interest for researchers studying halogen-based transport mechanisms and the fundamental coordination chemistry of transition metal iodides.
Key Properties
Cross-validated computational properties for zirconium 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 ZrI4. 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 ZrI4, 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. |
|---|---|---|---|---|---|
| — | — | 2.05 | 0.0000 | -1.058 | — |
| P2/c (No. 13) | monoclinic | 2.01 | 0.0000 | -4.157 | 4.50 |
| P2/c (No. 13) | monoclinic | 1.74 | 0.0000 | -0.945 | — |
| — | — | 2.28 | 0.0002 | -1.058 | — |
| P-1 (No. 2) | triclinic | 2.02 | 0.0254 | -4.131 | 3.59 |
| — | — | 2.17 | 0.0254 | -1.032 | — |
| P-1 (No. 2) | triclinic | 2.06 | 0.0479 | -4.109 | 2.08 |
| — | — | 0.62 | 0.0583 | -1.000 | — |
| Fmmm (No. 69) | orthorhombic | — | — | — | 4.55 |
| C2/m (No. 12) | monoclinic | — | — | — | 5.30 |
| P-1 (No. 2) | triclinic | — | — | — | 1.92 |
| P-1 (No. 2) | triclinic | — | — | — | 3.64 |
Applications
Where zirconium tetraiodide is used.
Frequently Asked Questions
Common questions about zirconium tetraiodide, answered from cross-validated data.
What is ZrI4?
Zirconium tetraiodide is a stable semiconducting compound widely used in the purification and chemical vapor transport of zirconium metal.
What is ZrI4 used for?
What is the band gap of ZrI4?
Is ZrI4 a metal, semiconductor, or insulator?
Is ZrI4 thermodynamically stable?
What is the crystal structure of ZrI4?
What is the density of ZrI4?
How many polymorphs of ZrI4 are known?
What elements does ZrI4 contain?
Where does the data for ZrI4 come from?
How It Compares
As a standalone representative of the zirconium halide class, this compound is primarily valued for its role in the iodide process, where its distinct thermodynamic profile allows for the efficient purification of zirconium metal through vapor phase transport.
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.
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