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Zirconium(III) chloride

Names
IUPAC name Zirconium trichloride
Identifiers
CAS Number	10241-03-9
3D model (JSmol)	Interactive image
ChemSpider	127679
PubChem CID	144719
CompTox Dashboard (EPA)	DTXSID101029428
InChI InChI=1S/3ClH.Zr/h3*1H;/q;;;+3/p-3Key: PFXYQVJESZAMSV-UHFFFAOYSA-K
SMILES Cl(Cl)Cl
Properties
Chemical formula	Cl3Zr
Molar mass	197.57 g·mol
Appearance	Blue-black crystals
Density	3.05 g/cm
Melting point	627 °C (1,161 °F; 900 K) at 760 mmHg
Solubility in water	Reacts
Solubility	Soluble in benzene, CS2
Structure
Crystal structure	Hexagonal, hP6
Space group	P63/mcm, No. 193
Point group	6/m 2/m 2/m
Lattice constant	a = 6.36 Å, c = 6.14 Åα = 90°, β = 90°, γ = 120°
Thermochemistry
Heat capacity (C)	96.21 J/mol·K
Std molar entropy (S298)	145.79 J/mol·K
Std enthalpy of formation (ΔfH298)	−714.21 kJ/mol
Related compounds
Other anions	Zirconium(III) bromide Zirconium(III) iodide
Other cations	Titanium(III) chloride Hafnium(III) chloride
Related compounds	Zirconium(IV) chloride
Except where otherwise noted, data are given for materials in their standard state (at 25 °C , 100 kPa). N verify (what is  ?) Infobox references

Zirconium(III) chloride is an inorganic compound with formula ZrCl₃. It is a blue-black solid that is highly sensitive to air.

Preparation

The material was first claimed by Ruff and Wallstein who reduced zirconium tetrachloride with aluminium to give impure samples. Subsequently, the problem with aluminium contamination was solved when it was prepared by reduction using zirconium metal:

Zr + 3 ZrCl₄ → 4 ZrCl₃

When aluminium is used as the reducing agent with zirconium tetrachloride, a series of choloroaluminates are formed, for example and Zr(AlCl₄)₃.

Since the trihalides, such as zirconium trichloride, are comparatively nonvolatile, contamination can be avoided by using a gaseous reductant. For example, zirconium trichloride can be prepared by reduction of zirconium tetrachloride with hydrogen.

ZrCl₄ + ½ H₂ → ZrCl₃ + HCl

Structure

Some zirconium halides (ZrCl₃, ZrBr₃, and ZrI₃) have structures similar to HfI₃. They also have similar space group (P6₃/mcm) and hexagonal structure with 2 molecules in the cell. The magnetic susceptibility of zirconium trichloride suggests metal-metal interactions of the unpaired electron on each Zr(III) center. The magnetic moment of ZrCl₃ (0.4 BM) indicates considerable overlap of metal orbitals.

References

1. ^ Lide, David R., ed. (2009). CRC Handbook of Chemistry and Physics (90th ed.). Boca Raton, Florida: CRC Press. ISBN 978-1-4200-9084-0.
2. ^ Douglas, Bodie E.; Ho, Shih-Ming (2007). Structure and Chemistry of Crystalline Solids. New York: Springer Science+Business Media, Inc. p. 101. ISBN 978-0-387-26147-8.
3. ^ Zirconium chloride in Linstrom, Peter J.; Mallard, William G. (eds.); NIST Chemistry WebBook, NIST Standard Reference Database Number 69, National Institute of Standards and Technology, Gaithersburg (MD) (retrieved 2014-06-23)
4. Ruff, Otto; Wallstein, Richard (1923). "Reduktion anorganischer Halogenide III.1) Die Reduktion des Zirkontetrachlorids". Zeitschrift für anorganische und allgemeine Chemie. 128: 96–116. doi:10.1002/zaac.19231280110.
5. Hoffman, David M.; Lee, Samkeun (1992). "Synthesis of pyridine complexes of zirconium(III) chloride and the apparent oxidation to zirconium(IV) by a nitrile". Inorganic Chemistry. 31 (13): 2675. doi:10.1021/ic00039a002.
6. Larsen, E. M.; Moyer, James W.; Gil-Arnao, Francisco.; Camp, Michael J. (1974). "Synthesis of crystalline zirconium trihalides by reduction of tetrahalides in molten aluminum halides. Nonreduction of hafnium". Inorganic Chemistry. 13 (3): 574. doi:10.1021/ic50133a015.
7. Newnham, I. E.; Watts, J. A. (1960). "The Preparation of the Anhydrous Zirconium Trihalides". Journal of the American Chemical Society. 82 (9): 2113. doi:10.1021/ja01494a006.
8. Wells, A.F. Structural Inorganic Chemistry. Oxford Science Publications, 1975, 5th ed, 417-420.

• Zirconium(III) compounds
• Chlorides
• Metal halides