Copper extraction in TlCu3S2 -- a neutron diffraction and electronic calculation study

• The mechanism of the TlCu3S2/TlCu2S2 phase transformation has been studied experimentally by neutron diffraction and theoretically by three-dimensional Hueckel band calculations. Experiments show that only one of the sites is attacked during oxidative extraction of copper from TlCu3S2, the site that according to the calculations should be the most vulnerable. The results support a previously presented transformation mechanism model based on topotaxy.

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