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Keywords:

  • modulated structure;
  • hexagonal close packing

The (3+1)-dimensional modulated structure of the LiZn4 − x (x = 0.825) binary compound has been determined in the superspace. The compound crystallizes in the orthorhombic superspace group Cmcm(α00)0s0 with a = 2.7680 (6), b = 4.7942 (6), c = 4.3864 (9) Å, modulation wavevector: q≃ 4/7a*. The structure is a derivative from the hexagonal close packing. The cubo-octahedron as a coordination polyhedron (c.n. = 12) is typical for all atoms. Bonding between atoms is explored by means of the TB-LMTO-ASA program package. The absence of strong interatomic interactions in LiZn4 − x is the main reason for the possible structure transformations.