Abstract

The problem of cation distribution in the layered tetradymite structure compound SnSb 2Te 4 is not completely resolved by means of classical X-ray or electron diffraction studies. Mössbauer absorption measurements, reported here, give experimental evidence for a symmetrical and distorted structural environment around the Sn and Sb atoms, respectively. Moreover, an ab initio free-parameter total-energy calculation reproduces in the Hellmann-Faynman scheme the forces acting on the ions which are equal to zero in the ordered phase. The results of the combined experimental and theoretical study indicate that the metal atoms are not arranged in a random sequence.

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