Zirconium iodide

• CAS: 13986-26-0
• Catalog Number: ACM13986260
• Category: Main Products
• Molecular Weight: 598.84
• Molecular Formula: I4Zr
• Synonyms: Zirconium(IV) iodide
• Melting Point: 499 °C
• Appearance: Reddish-brown powder

Case Study

Crystal Structure Study of Zirconium Iodide

Rossi, Matthew L., et al. Journal of nuclear materials, 2013, 433(1-3), 30-36.

Iodides formed by the reaction of molecular or atomic iodine with zirconium and zirconium alloys can be used as cladding materials for the manufacture of nuclear fuel rods. Stress corrosion cracking (SCC) is related to the chemical reaction of fission products in the cladding material and is a major problem in the nuclear fuel life cycle. This work studies the first principles equation of state of several zirconium iodides ZrI2, ZrI3 and ZrI4 and applies various methods to introduce dispersion correction.
Van der Waals corrections are crucial for accurately modeling ZrI4, a compound relevant to iodine-influenced stress corrosion cracking (ISCC). Uncorrected DFT calculations overestimate the system volume, potentially leading to inaccurate predictions of volatilization rates and iodine agglomeration.
While the bulk moduli calculated in this work may not be experimentally verified, they provide valuable insights. All zirconium iodide phases exhibit significantly lower bulk moduli than the oxide phase. The low bulk modulus of ZrI4, especially at reactor temperatures, may facilitate volatilization and contribute to pit formation.
Dispersion-corrected models predict higher resistance to strain compared to uncorrected approaches. This is attributed to stronger I-I interactions, which influence the crystal's response to strain. During expansion, the crystals tend to separate along I-I bonds while maintaining Zr-I coordination. This mechanism could potentially facilitate further iodine penetration into the zirconium lattice and increase iodine coordination of zirconium.

Zirconium Tetraiodide and Ozone Used for Atomic Layer Deposition of Zirconium Dioxide Film

Kukli, Kaupo, et al. ECS Journal of Solid State Science and Technology, 2018, 7(2), P1.

Zirconium oxide (ZrO2) thin films can be successfully grown by atomic layer deposition (ALD) through alternating surface reactions of zirconium tetraiodide (ZrI4) and ozone (O3) precursors. The prepared dense and continuous ZrO2 thin films have a dielectric constant as high as 19 and exhibit saturation magnetization under an external magnetic field.
Preparation procedure of ZrO2 films from ZrI4 and O3
· The films were grown in a flow-type hot-wall reactor F120 from ZrI4 and O3. Growth temperatures were in the range of 250-400◦C. ZrI4 was evaporated at 240◦C from an open boat inside the reactor, and transported to the substrates by the N2 carrier gas flow. Ozone was produced with an ozone generator from oxygen (99.999%). The estimated ozone concentration output of the generator was about 100 g/m3. The cycle times used were 0.5-0.5-2.0-0.5 s, denoting the sequence ZrI4 pulse-purge-O3 pulse-purge.
· The substrates were 5 × 5 cm × cm pieces, as maximum, cut out of undoped Si(100) covered with a 1.5-2.0 nm thick wet-chemically grown SiO2. The number of deposition cycles was varied between 30 and 500. In addition, also conducting substrates were used for the deposition of ZrO2, based on (100) silicon with resistivity 0.014- 0.020 · cm, i.e., boron-doped to concentration up to 5 × 10¹⁸ -1 × 10¹⁹/cm3, and coated with 10 nm thick chemical vapor deposited titanium nitride layer.

Custom Q&A

What is the molecular formula of Zirconium iodide?

The molecular formula of Zirconium iodide is ZrI4.

What is the molecular weight of Zirconium iodide?

The molecular weight of Zirconium iodide is 598.84 g/mol.

What are the synonyms for Zirconium iodide?

The synonyms for Zirconium iodide include Zirconium tetraiodide and zirconium(4+);tetraiodide.

When was Zirconium iodide created and modified?

Zirconium iodide was created on 2005-08-08 and last modified on 2023-12-02.

What is the IUPAC name of Zirconium iodide?

The IUPAC name of Zirconium iodide is zirconium(4+);tetraiodide.

What is the InChIKey of Zirconium iodide?

The InChIKey of Zirconium iodide is XLMQAUWIRARSJG-UHFFFAOYSA-J.

What is the canonical SMILES representation of Zirconium iodide?

The canonical SMILES representation of Zirconium iodide is [Zr+4].[I-].[I-].[I-].[I-].

What is the CAS number of Zirconium iodide?

The CAS number of Zirconium iodide is 13986-26-0.

How many hydrogen bond donor counts does Zirconium iodide have?

Zirconium iodide has 0 hydrogen bond donor counts.

How many hydrogen bond acceptor counts does Zirconium iodide have?

Zirconium iodide has 4 hydrogen bond acceptor counts.