ZrI4
Zirconium tetraiodide · Zirconium(IV) iodide
Zirconium tetraiodide is a crystalline inorganic compound that serves as a key intermediate in the purification of zirconium metal. It is primarily utilized in chemical vapor transport processes to produce high-purity zirconium for specialized industrial and nuclear applications.
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.
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. |
|---|---|---|---|---|---|
| P2/c (No. 13) | monoclinic | 2.02 | 0.0000 | -4.157 | 4.50 |
| P-1 (No. 2) | triclinic | 2.02 | 0.0254 | -4.131 | 3.59 |
| P-1 (No. 2) | triclinic | 2.08 | 0.0479 | -4.109 | 2.08 |
| P2/c (No. 13) | — | — | — | — | — |
| Pmm2 (No. 25) | Orthorhombic | — | — | — | 5.12 |
| Pm (No. 6) | Monoclinic | — | — | — | 4.88 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.39 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.30 |
| Pm-3m (No. 221) | Cubic | — | — | — | 5.32 |
| Pm-3m (No. 221) | Cubic | — | — | — | 4.96 |
| Pm-3m (No. 221) | Cubic | — | — | — | 6.06 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.67 |
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 crystalline inorganic compound that serves as a key intermediate in the purification of zirconium metal. It is primarily utilized in chemical vapor transport processes to produce high-purity zirconium for specialized industrial and nuclear applications.
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?
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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