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Crystal Structure of a New Oxyfluoride, Cd4F6O: Relations to the Fluorite and the β-Bi2O3 Types.

Cd 4 F 6 O crystallizes in the tetragonal system (space group P4 2 /nmc) with the unit cell parameters: a=7.499, c=5.405A, Z=2. Its structure has been solved from x-ray powder data using the Rietveld method and refined to final agreement factors R I =0.045 and R P =0.095. It can be described either as a 3D network of CdF 6 O polyhedra sharing edges and corners, or as a slightly distorted cubic close packed array of Cd atoms whose 3/4 of the tetrahedral sites are occupied in a strictly ordered way by O and F atoms. The analogies with the β-Bi 2 O 3 structure and the relations to the fluorite type are evidenced and discussed