Can we treat ZnIn2Te4 structure as a spinel having 𝐹𝑑-3𝑚 227 as a space group? Its structure is still contradictory discussed in the literature. Some studies suggest it as a defectchalcopyrite (DC) with (I4) structure and other reports suggest a defect-stannite structure (I 4 2m) for this compound.
DFT offers you a tool to examine this. Make ZnIn2Te4 in each of the proposed structures, do a full geometry optimization, and inspect which structure leads to the overall lowest energy.
Stefaan _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
