The crystal structure of TlMgCl₃ from 290 K to 725 K

The title compound, thallium magnesium trichloride, has been identified as a scintillator with both moderate gamma-stopping power and moderate light yield. Knowledge of its crystal structure is needed for further development. This work determines the crystal structure of TlMgCl₃ to be hexa-gonal P6₃/mmc (No. 194) and isostructural with RbMgCl₃, contrary to previously reported data. This structure was obtained by single-crystal X-ray diffraction and was further confirmed by neutron diffraction measurements. Extending neutron diffraction measurements to high temperature, the data show that TlMgCl₃ maintains this crystal structure from 290 K up through 725 K, approaching the melting point of 770 K. Anisotropic thermal expansion coefficients increase over this temperature range, from 31 to 38 × 10^-6 K^-1 along the a axis and from 19 to 34 × 10^-6 K^-1 along the c axis.