Gurieva, G.; Levcenko, S.; Kravtsov, V.Ch.; Nateprov, A.; Irran, E.; Huang, Y.-S.; Arushanov, E.; Schorr, S.: X-ray diffraction investigation on Cu2ZnSiSe4 single and polycrystalline crystals. Zeitschrift für Kristallographie 230 (2015), p. 507-511
Cu2ZnSiSe4 belong to the adamantine family of quaternary chalcogenides crystallizing in the wurtzstannite structure. Recent ab-initio calculations show, that the lowest energy structure of Cu2ZnSiSe4 is the wurtzkesterite type structure in contrast to wurtzstannite type, usually obtained in experiments. To clarify this issue a structural study on single crystals of Cu2ZnSiSe4 was performed for the first time. The structural characterization of the single crystals was carried out by X-ray diffraction at two different temperatures – room temperature and 150 K. The XRD data analysis shows, that Cu2ZnSiSe4 single crystals adopt the orthorhombic wurtzstannite type structure (space group Pmn21) and lattice parameters a = 7.809 Å, b = 6.778 Å, c = 6.447 Å at 150 K, and lattice parameters a = 7.821 Å, b = 6.734 Å, c = 6.453 Å at room temperature were derived. The structural parameters were confirmed for the polycrystalline Cu2ZnSiSe4 bulk sample.