R. Berger et al., COPPER-EXTRACTION FROM TLCU3S2 - A NEUTRON-DIFFRACTION AND ELECTRONIC-STRUCTURE CALCULATION STUDY, Journal of solid state chemistry, 112(1), 1994, pp. 120-125
The mechanism of the TlCu3S2/TlCu2S2 phase transformation has been stu
died experimentally by neutron diffraction and theoretically by three-
dimensional extended Huckel band calculations. Experiments show that o
nly one of the sites is attacked during the oxidative extraction of co
pper from TlCu3S2 the site that according to the calculations should b
e the most vulnerable. The results support a previously presented tran
sformation mechanism model based on topotaxy. (C) 1994 Academic Press,
Inc.