Abstract
TlFeBr3 crystallizes in the hexagonal system with a = 12.444(7) Å, c = 6.23(2) Å, Z = 6. The crystal structure has been determined from 229 independent reflexions in the space group P63cm. The final R index and the weighted Rw are respectively 0.050 and 0.063. This structure is tightly related to the 2L (CsNiCl3) hexagonal perovskite type. Its a axis coincides the [110] direction of the 2L phase and its length is accordingly multiplied by √3. Furthermore the face-sharing chains of octahedra are shifted along the a axis.
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