Synthesis and structural study of the partially disordered complex hexagonal phase δ1‐MnZn9.7.

A detailed structural analysis of the Zn‐rich δ1‐MnZn9.7 phase using single‐crystal X‐ray diffraction is presented. The δ1 phase has been synthesized by the high‐temperature synthetic route. The structure crystallizes in space group P63/mmc (Pearson symbol hP556) with unit‐cell parameters: a = b = 12.9051 (2) Å and c = 57.640 (1) Å. The 556 atoms are distributed over 52 Wyckoff positions in the hexagonal unit cell: seven ordered Mn sites, 37 ordered Zn sites and eight positionally disordered Zn sites. The structure predominantly consists of Frank–Kasper polyhedra (endohedral icosahedra Zn12 and icosioctahedron Zn16) and four distinct types of glue Zn atoms. The structure comprises a 127‐atom supercluster (Mn13Zn114), a 38‐atom extended Pearce cluster (Mn3Zn35), a 46‐atom L‐tetrahedron (Mn4Zn42), a Friauf polyhedron (Zn17), a disordered icosahedral cluster (MnZn12) and four glue Zn atoms. Positionally disordered Zn sites around an Mn site can be visualized as the superimposition of three differently oriented Zn12 icosahedra. [ABSTRACT FROM AUTHOR]