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A single-crystal X-ray diffraction structure analysis of decagonal Zn–Mg–Dy, a Frank–Kasper-type quasicrystal, was performed using the higher-dimensional approach. For this first Frank–Kasper (F–K) decagonal quasicrystal studied so far, significant differences to the decagonal Al–TM-based (TM: transition metal) phases were found. A new type of twofold occupation domain is located on certain edge centers of the five-dimensional unit cell. The structure can be described in terms of a two-cluster model based on a decagonal cluster (∼ 23 Å diameter) arranged on the vertices of a pentagon-Penrose tiling (PPT) and a star-like cluster covering the remaining space. This model is used for the five-dimensional refinements, which converged to an R value of 0.126. The arrangement of clusters is significantly disordered as indicated by high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM). In order to check the structure and stability at higher temperatures, in-situ high-temperature (HT) single-crystal X-ray diffraction experiments were conducted at 598 and 648 K (i.e. slightly below the decomposition temperature). The structure does not change significantly, however, the best quasiperiodic order is found at 598 K. The implication of these results on the stabilization mechanism of quasicrystals is discussed.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2052520614001115/dq5005sup1.cif
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520614001115/dq5005sup2.hkl
Supplementary material

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520614001115/dq5005sup3.hkl
Supplementary material

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520614001115/dq5005sup4.hkl
Supplementary material

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520614001115/dq5005sup5.hkl
Supplementary material

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520614001115/dq5005sup6.hkl
Supplementary material

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S2052520614001115/dq5005sup7.pdf
Additional tables and figures

CCDC reference: 981708

Computing details top

Figures top
[Figure 1]
[Figure 2]
[Figure 3]
[Figure 4]
[Figure 5]
[Figure 6]
[Figure 7]
[Figure 8]
[Figure 9]
[Figure 10]
[Figure 11]
[Figure 12]
(I) top
Crystal data top
?β = 90°
Mr = ?γ = 90°
?, ?V = ? Å3
a = 101.1178 ÅZ = ?
b = 101.8220 Å? radiation, λ = ? Å
c = 5.2100 Å × × mm
α = 90°
Data collection top
h = ??l = ??
k = ??
Refinement top
Crystal data top
?β = 90°
Mr = ?γ = 90°
?, ?V = ? Å3
a = 101.1178 ÅZ = ?
b = 101.8220 Å? radiation, λ = ? Å
c = 5.2100 Å × × mm
α = 90°
Data collection top
Refinement top

Experimental details

Crystal data
Chemical formula?
Mr?
Crystal system, space group?, ?
Temperature (K)?
a, b, c (Å)101.1178, 101.8220, 5.2100
α, β, γ (°)90, 90, 90
V3)?
Z?
Radiation type?, λ = ? Å
µ (mm1)?
Crystal size (mm) × ×
Data collection
Diffractometer?
Absorption correction?
No. of measured, independent and
observed (?) reflections
?, ?, ?
Rint?
Refinement
R[F2 > 2σ(F2)], wR(F2), S ?, ?, ?
No. of reflections?
No. of parameters?
No. of restraints?
Δρmax, Δρmin (e Å3)?, ?

 

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