The compound was synthesized via traditional high-temperature solid-state

methods and was predicted to adopt a wurtz-stannite structure with all atoms

possessing tetrahedral environments. Initial analysis of single-crystal X-ray

diffraction data indicated crystallographic disorder that upon closer examination

violated basic chemical principles. The structure was subsequently re-evaluated

and the apparent “disorder” problem was found to be the result of pseudomerohedral

twinning. The crystal structure was finally solved in the monoclinic

space group Pn, which resulted in a chemically reasonable model. The refinement

converged with R1=1.68% (for all data). Additional characterization of the sample,

including diffuse reflectance, thermal analysis and second harmonic generation

measurements, was also performed.

Synthesis, Physicochemical Characterization and Crystallographic Twinning of

Li2ZnSnS4. J.W.Lekse, B.M.Leverett, C.H.Lake, J.A.Aitken: Journal of Solid State

Chemistry, 2008, 181[12], 3217-22