Zirconium tetrachloride revisited

Borjas Nevarez, Rosendo; Balasekaran, Samundeeswari Mariappan; Kim, Eunja; Weck, Philippe; Poineau, Frederic

doi:10.1107/S205322961800219X

Title: Zirconium tetrachloride revisited

Journal Article · Mon Feb 19 04:00:00 UTC 2018 · Acta Crystallographica. Section C, Structural Chemistry (Online)

DOI: https://doi.org/10.1107/S205322961800219X · OSTI ID:1429669

Borjas Nevarez, Rosendo ^[1]; Balasekaran, Samundeeswari Mariappan ^[1];

^[2]; Weck, Philippe ^[3]; Poineau, Frederic ^[1]

Univ. of Nevada, Las Vegas, NV (United States). Department of Chemistry and Biochemistry
Univ. of Nevada, Las Vegas, NV (United States). Department of Physics and Astronomy
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

We present that zirconium tetrachloride, ZrCl₄, is a strategic material with wide-ranging applications. Until now, only one crystallographic study on ZrCl₄has 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 Cl₂–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 Cl₂ 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 Pca2₁ [a= 6.262 (9),b= 7.402 (11),c= 12.039 (17) Å, andV= 558.0 (14) Å³] 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. Finally, in the temperature range 100–300 K, no phase transformation was identified, while elongation of intra-chain Zr...Zr [3.950 (1) Å at 100 K and 3.968 (5) Å at 300 K] and inter-chain Cl...Cl [3.630 (3) Å at 100 K and 3.687 (9) Å at 300 K] distances occurred.

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Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE Office of Nuclear Energy (NE), Fuel Cycle Technologies (NE-5); USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC04-94AL85000; NE0008449; NA0003525

OSTI ID:: 1429669

Report Number(s):: SAND--2017-11627J; 658195

Journal Information:: Acta Crystallographica. Section C, Structural Chemistry (Online), Journal Name: Acta Crystallographica. Section C, Structural Chemistry (Online) Journal Issue: 3 Vol. 74; ISSN 2053-2296; ISSN ACSCGG

Publisher:: International Union of CrystallographyCopyright Statement

Country of Publication:: United States

Language:: English

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CCDC 1822235: Experimental Crystal Structure Determination: REWBED : Non-CSD Structure Nevarez, R.; Balasekaran, S.; Kim, E. https://doi.org/10.5517/ccdc.csd.cc1z55s3 The current record is supplemented by this dataset	dataset	February 2018
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Title: Zirconium tetrachloride revisited

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