Chlorine NMR in CsNiCl3 and CsCuCl3

Abstract

The analysis of ³⁵Cl NMR measurements in single crystals of CsNiCl₃ and CsCuCl₃ at room temperature yielded the quadrupole coupling and magnetic shift tensors at the chlorine positions. For the two inequivalent sites in CsCuCl₃ the following parameters were found: ${}^{35}\text{ν\hspace{0.17em}=\hspace{0.17em}11.249}\mathrm{Mc}/\sec$ , $\text{η\hspace{0.17em}=\hspace{0.17em}0.389}$ (general position), and ${}^{35}{\nu }_q\text{\hspace{0.17em}=\hspace{0.17em}10.701}\mathrm{Mc}/\sec$ , $\text{η\hspace{0.17em}=\hspace{0.17em}0.131}$ (special position), and for CsNiCl₃: ${}^{35}{\nu }_q\text{\hspace{0.17em}=\hspace{0.17em}8.349}\mathrm{Mc}/\sec$ , $\text{η\hspace{0.17em}=\hspace{0.17em}0.387}$ . The calculated hyperfine constants along and perpendicular to the metal–chlorine bonds are in CsCuCl₃: $\text{A‖\hspace{0.17em}=\hspace{0.17em}21.3}$ , $\text{A⊥\hspace{0.17em}=\hspace{0.17em}3.0}$ (Cl_gen) and $\text{A‖\hspace{0.17em}=\hspace{0.17em}17.7}$ , $\text{A⊥\hspace{0.17em}=\hspace{0.17em}3.9}$ (Cl_spec) and in CsNiCl₃: $\text{A‖\hspace{0.17em}=\hspace{0.17em}8.0}$ , $\text{A⊥\hspace{0.17em}=\hspace{0.17em}2.4}$ (all in units 10⁻⁴ cm⁻¹). The hyperfine constants are compared to MO calculations. The ⁶³Cu and ⁶⁵Cu NMR has been observed and partially analyzed.