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Neutron diffraction and X-ray pair distribution function (XPDF) experimentswere performed in order to investigate the magnetic and local crystalstructures of Ba2FeSbSe5 and to compare them to the average (i.e. long-range)structural model, previously obtained by single crystal X-ray diffraction.Changes in the local crystal structure (i.e. in the second coordination sphere)are observed upon cooling from 295 K to 95 K resulting in deviations from theaverage (i.e. long-range) crystal structure. This work demonstrates, that theseobservations cannot be explained by local or long-range magnetoelastic effectsinvolving Fe-Fe correlations. Instead, we found, that the observed differencesbetween local and average crystal structure can be explained by Sb-5s lone pairdynamics. We also find, that below the N\'eel temperature (TN = 58 K), the twodistinct magnetic Fe3+ sites order collinearly, such that a combination ofantiparallel and parallel spin arrangements along the b-axis results. Thenearest-neighbor arrangement (J1 = 6 {\AA}) is fully antiferromagnetic, whilenext-nearest-neighbor interactions are ferromagnetic in nature.

Sb-5s lone pair dynamics and collinear magnetic ordering in Ba2FeSbSe5