Zirconium Tetrachloride Revisited
Acta Crystallographica Section C: Structural Chemistry
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Zirconium tetrachloride, ZrCl4, is a strategic material with wide-ranging applications. Until now, only one crystallographic study on ZrCl4 has been reported [Krebs (1970). Z. Anorg. Allg. Chem. 378, 263-272] and that was more than 40 years ago. The compound used for the previous determination was prepared from ZrO2 and Cl-2-CCl4, and single-crystal X-ray diffraction (SCXRD) studies on ZrCl4 obtained from Zr metal have not yet been reported. In this context, we prepared ZrCl4 from the reaction of Zr metal and Cl-2 gas in a sealed tube and investigated its structure at 100, 150, 200, 250, and 300 K. At 300 K, the SCXRD analysis indicates that ZrCl4 crystallizes in the orthorhombic space group Pca2(1) [a = 6.262 (9), b = 7.402 (11), c = 12.039 (17) angstrom, and V = 558.0 (14) angstrom(3)] and consists of infinite zigzag chains of edge-sharing ZrCl6 octahedra. This chain motif is similar to that observed previously in ZrCl4, but the structural parameters and space group differ. In the temperature range 100-300 K, no phase transformation was identified, while elongation of intra-chain Zr center dot center dot center dot Zr [3.950 (1) angstrom at 100 K and 3.968 (5) angstrom at 300 K] and inter-chain Cl center dot center dot center dot Cl [3.630 (3) angstrom at 100 K and 3.687 (9) angstrom at 300 K] distances occurred.
Zirconium tetrachloride; Crystal structure; Chain motif; Temperature study
Biochemistry, Biophysics, and Structural Biology
Nevarez, R. B.,
Balasekaran, S. M.,
Zirconium Tetrachloride Revisited.
Acta Crystallographica Section C: Structural Chemistry, 74