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Mechanochemical synthesis and crystal structure evaluation of Na2ZnSnS4

Heppke, Eva M.; Bredow, Thomas; Lerch, Martin

Phase-pure and highly crystalline Na2ZnSnS4 was prepared via a mechanochemical synthesis route. It crystallizes in the kesterite-type structure. The unusual large Debye-Waller factors of the sodium atoms were analyzed in detail, respecting also group-theoretical aspects. The results point to the existence of static disorder, mainly to the presence of various patterns of sodium ordering on a local scale. This is confirmed by quantum-chemical calculations at hybrid density-functional theory level. The dynamic atomic displacements due to phonons are much smaller than the observed Debye-Waller factors.
Published in: Zeitschrift fĂĽr Anorganische und Allgemeine Chemie, 10.1002/zaac.202200216, Wiley