Figure 5.
Local structure of Y or Ho in Li3MCl6. (a) EXAFS spectra of Li3MCl6. (b) Fourier transform of EXAFS analysis of T-Li3YCl6; inset shows the structural model obtained from XANES derived from XRD. (c) Schematic image of the MCl6-VMCl6-MCl6 chain along the c-axis. VM denotes the vacancy at the M site. (d) Schematic image of the arrangement of chains in S- and T-Li3MCl6. (d) Local structural models determined by our EXAFS results, where M atoms and vacancies appear alternatively along the c-direction. To ensure the consistency with the model determined by XRD, random occupation of M atoms at 2d (T-phase) or 2b (S-phase) cites of the same c-plane is considered.

Local structure of Y or Ho in Li3MCl6. (a) EXAFS spectra of Li3MCl6. (b) Fourier transform of EXAFS analysis of T-Li3YCl6; inset shows the structural model obtained from XANES derived from XRD. (c) Schematic image of the MCl6-VMCl6-MCl6 chain along the c-axis. VM denotes the vacancy at the M site. (d) Schematic image of the arrangement of chains in S- and T-Li3MCl6. (d) Local structural models determined by our EXAFS results, where M atoms and vacancies appear alternatively along the c-direction. To ensure the consistency with the model determined by XRD, random occupation of M atoms at 2d (T-phase) or 2b (S-phase) cites of the same c-plane is considered.

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