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X-Ray Diffraction and Nuclear Quadrupole Resonance Studies of Chromium Trichloride

Morosin, Bruno, Narath, Albert·1964·The Journal of Chemical Physics

Abstract

The infinite-layer compound CrCl3 is found to undergo a first-order phase transformation near 240°K. The crystal structures of the high- and low-temperature phases have been elucidated by detailed x-ray diffraction and 35Cl nuclear quadrupole resonance studies. The previously reported structure for CrCl3 is shown to be incorrect. The present single-crystal diffraction results at 298° and 225°K give monoclinic (C2/m: a0=5.959 Å, b0=10.321, c0=6.114 Å, β=108.49°) and rhombohedral (R3̄: a0=5.942 Å, c0=17.333 Å) structures, respectively. The 35Cl quadrupole resonance frequencies, measured in polycrystalline samples, have been compared with results of field-gradient calculations based on the ionic point-charge model. The ionic contribution accounts for a large fraction of the total gradient making it impossible to evaluate the covalency parameters of the Cr–Cl bonds from the measured quadrupole coupling constants.

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Metadata

Authors
Morosin, B., & Narath, A.
Venue
The Journal of Chemical Physics
Published
1964-04-01
Volume
40
Issue
7
Pages
1958-1967
ISSN
  • 0021-9606 (ISSN-L)
  • 1089-7690
OpenAlex
W2046856822
Cited by
212
References
0
FWCI
7.34
Type
journal article
Language
en
Open access
closed

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CoChat. (2026). Citation check: X-Ray Diffraction and Nuclear Quadrupole Resonance Studies of Chromium Trichloride. https://app.cochat.ai/papers/10.1063/1.1725428
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Morosin, B., & Narath, A. (1964). X-Ray Diffraction and Nuclear Quadrupole Resonance Studies of Chromium Trichloride. The Journal of Chemical Physics. https://doi.org/10.1063/1.1725428

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