LiZn4 - x (x = 0.825) as a (3 + 1)-dimensional modulated derivative of hexagonal close packing.

Volodymyr Pavlyuk; Ihor Chumak; Lev Akselrud; Sven Lidin; Helmut Ehrenberg

doi:10.1107/S2052520613030709

LiZn4 - x (x = 0.825) as a (3 + 1)-dimensional modulated derivative of hexagonal close packing.

Volodymyr Pavlyuk, Ihor Chumak, Lev Akselrud, Sven Lidin, Helmut Ehrenberg

Centre for Analysis and Synthesis

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Abstract

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.

Original language	English
Pages (from-to)	212-217
Journal	Acta Crystallographica. Section B: Structural Science, Crystal Engineering and Materials
Volume	70
Issue number	Pt 2
DOIs	https://doi.org/10.1107/S2052520613030709
Publication status	Published - 2014

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Chemical Sciences

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10.1107/S2052520613030709

Single crystal and powder diffractometers
Lidin, S. (Manager)
Centre for Analysis and Synthesis
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title = "LiZn4 - x (x = 0.825) as a (3 + 1)-dimensional modulated derivative of hexagonal close packing.",

abstract = "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) {\AA}, 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.",

author = "Volodymyr Pavlyuk and Ihor Chumak and Lev Akselrud and Sven Lidin and Helmut Ehrenberg",

year = "2014",

doi = "10.1107/S2052520613030709",

language = "English",

volume = "70",

pages = "212--217",

journal = "Acta Crystallographica. Section B: Structural Science, Crystal Engineering and Materials",

issn = "2052-5206",

publisher = "Wiley-Blackwell",

number = "Pt 2",

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T1 - LiZn4 - x (x = 0.825) as a (3 + 1)-dimensional modulated derivative of hexagonal close packing.

AU - Pavlyuk, Volodymyr

AU - Chumak, Ihor

AU - Akselrud, Lev

AU - Lidin, Sven

AU - Ehrenberg, Helmut

PY - 2014

Y1 - 2014

N2 - 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.

AB - 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.

U2 - 10.1107/S2052520613030709

DO - 10.1107/S2052520613030709

M3 - Article

C2 - 24675590

SN - 2052-5206

VL - 70

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EP - 217

JO - Acta Crystallographica. Section B: Structural Science, Crystal Engineering and Materials

JF - Acta Crystallographica. Section B: Structural Science, Crystal Engineering and Materials

IS - Pt 2

ER -

LiZn4 - x (x = 0.825) as a (3 + 1)-dimensional modulated derivative of hexagonal close packing.

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