title: LiZn(4 - x) (x = 0.825) as a (3 + 1)-dimensional modulated derivative of hexagonal close packing.
abstract: The (3+1)-dimensional modulated structure of the LiZn(4 - 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 LiZn(4 - x) is the main reason for the possible structure transformations.
authors.affiliation: Department of Inorganic Chemistry, Ivan Franko Lviv National University, Kyryla i Mefodia 6, 79005 Lviv, Ukraine.
authors.forename: Volodymyr
authors.initials: V
authors.lastname: Pavlyuk
authors.affiliation: Institute for Applied Materials (IAM), Karlsruhe Institute of Technology (KIT), Hermann-von-Helmholtz-Platz 1, D-76344 Eggenstein-Leopoldshafen, Germany.
authors.forename: Ihor
authors.initials: I
authors.lastname: Chumak
authors.affiliation: Department of Inorganic Chemistry, Ivan Franko Lviv National University, Kyryla i Mefodia 6, 79005 Lviv, Ukraine.
authors.forename: Lev
authors.initials: L
authors.lastname: Akselrud
authors.affiliation: Division of Polymer and Materials Chemistry, Lund University, Box 124, SE-221 00 Lund, Sweden.
authors.forename: Sven
authors.initials: S
authors.lastname: Lidin
authors.affiliation: Institute for Applied Materials (IAM), Karlsruhe Institute of Technology (KIT), Hermann-von-Helmholtz-Platz 1, D-76344 Eggenstein-Leopoldshafen, Germany.
authors.forename: Helmut
authors.initials: H
authors.lastname: Ehrenberg
keywords: hexagonal close packing; modulated structure