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LiZn 4 − x ( x = 0.825) as a (3 + 1)‐dimensional modulated derivative of hexagonal close packing
Author(s) -
Pavlyuk Volodymyr,
Chumak Ihor,
Akselrud Lev,
Lidin Sven,
Ehrenberg Helmut
Publication year - 2014
Publication title -
acta crystallographica section b
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.604
H-Index - 33
ISSN - 2052-5206
DOI - 10.1107/s2052520613030709
Subject(s) - orthorhombic crystal system , superspace , crystallography , octahedron , hexagonal crystal system , derivative (finance) , close packing of equal spheres , crystal structure , group (periodic table) , polyhedron , chemistry , materials science , condensed matter physics , physics , combinatorics , mathematics , quantum mechanics , organic chemistry , supersymmetry , financial economics , economics
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)0 s 0 with a = 2.7680 (6), b = 4.7942 (6), c = 4.3864 (9) Å, modulation wavevector: q ≃ 4/7 a *. 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.