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'Pd20Sn13' revisited: crystal structure of Pd6.69Sn4.31.

Klein W, Jin H, Hlukhyy V, Fässler TF - Acta Crystallogr E Crystallogr Commun (2015)

Bottom Line: The crystal structure can be derived from the AlB2 type of structure after removing one eighth of the atoms at the boron positions and shifting adjacent atoms in the same layer in the direction of the voids.One atomic site is partially occupied by both elements with a Pd:Sn ratio of 0.38 (3):0.62 (3).One Sn and three Pd atoms are located on special positions with site symmetry 2. (Wyckoff letter 3a and 3b).

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Affiliation: Technische Universität München, Department of Chemistry, Lichtenbergstrasse 4, 85747 Garching, Germany.

ABSTRACT
The crystal structure of the title compound was previously reported with composition 'Pd20Sn13' [Sarah et al. (1981 ▸). Z. Metallkd, 72, 517-520]. For the original structure model, as determined from powder X-ray data, atomic coordinates from the isostructural compound Ni13Ga3Ge6 were transferred. The present structure determination, resulting in a composition Pd6.69Sn4.31, is based on single crystal X-ray data and includes anisotropic displacement parameters for all atoms as well as standard uncertainties for the atomic coordinates, leading to higher precision and accuracy for the structure model. Single crystals of the title compound were obtained via a solid-state reaction route, starting from the elements. The crystal structure can be derived from the AlB2 type of structure after removing one eighth of the atoms at the boron positions and shifting adjacent atoms in the same layer in the direction of the voids. One atomic site is partially occupied by both elements with a Pd:Sn ratio of 0.38 (3):0.62 (3). One Sn and three Pd atoms are located on special positions with site symmetry 2. (Wyckoff letter 3a and 3b).

No MeSH data available.


The ‘B1’ layer (see Fig. 1 ▸) in Pd6.69Sn4.31. To illustrate the relationship to the AlB2 structure type, the voids are drawn as empty squares and are connected to the neighbouring Sn atoms by dashed lines. Anisotropic displacement ellipsoids are drawn at the 90% probability level.
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fig2: The ‘B1’ layer (see Fig. 1 ▸) in Pd6.69Sn4.31. To illustrate the relationship to the AlB2 structure type, the voids are drawn as empty squares and are connected to the neighbouring Sn atoms by dashed lines. Anisotropic displacement ellipsoids are drawn at the 90% probability level.

Mentions: The layered character of the Pd6.69Sn4.31 structure is much less pronounced than in the parent AlB2 type of structure, as indicated by the mixed substitution of both the Al and B sites of the AlB2 type by Pd as well as by Sn atoms, respectively. Accordingly, there are similar, in average slightly shorter inter­atomic distances within the planes (2.6407 (19) − 2.755 (2) Å) than between them [2.7259 (18)–3.309 (2) Å]. Nevertheless, the layers are clearly distinguishable and only marginally puckered. The distorted honeycomb lattice is obvious if the voids in the ‘B’ layer are considered (Fig. 2 ▸). The distortion results from a shift of the neighbouring Sn atoms within the boron layer (Sn2, Sn3 and Sn5) in the direction of the voids.


'Pd20Sn13' revisited: crystal structure of Pd6.69Sn4.31.

Klein W, Jin H, Hlukhyy V, Fässler TF - Acta Crystallogr E Crystallogr Commun (2015)

The ‘B1’ layer (see Fig. 1 ▸) in Pd6.69Sn4.31. To illustrate the relationship to the AlB2 structure type, the voids are drawn as empty squares and are connected to the neighbouring Sn atoms by dashed lines. Anisotropic displacement ellipsoids are drawn at the 90% probability level.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4518917&req=5

fig2: The ‘B1’ layer (see Fig. 1 ▸) in Pd6.69Sn4.31. To illustrate the relationship to the AlB2 structure type, the voids are drawn as empty squares and are connected to the neighbouring Sn atoms by dashed lines. Anisotropic displacement ellipsoids are drawn at the 90% probability level.
Mentions: The layered character of the Pd6.69Sn4.31 structure is much less pronounced than in the parent AlB2 type of structure, as indicated by the mixed substitution of both the Al and B sites of the AlB2 type by Pd as well as by Sn atoms, respectively. Accordingly, there are similar, in average slightly shorter inter­atomic distances within the planes (2.6407 (19) − 2.755 (2) Å) than between them [2.7259 (18)–3.309 (2) Å]. Nevertheless, the layers are clearly distinguishable and only marginally puckered. The distorted honeycomb lattice is obvious if the voids in the ‘B’ layer are considered (Fig. 2 ▸). The distortion results from a shift of the neighbouring Sn atoms within the boron layer (Sn2, Sn3 and Sn5) in the direction of the voids.

Bottom Line: The crystal structure can be derived from the AlB2 type of structure after removing one eighth of the atoms at the boron positions and shifting adjacent atoms in the same layer in the direction of the voids.One atomic site is partially occupied by both elements with a Pd:Sn ratio of 0.38 (3):0.62 (3).One Sn and three Pd atoms are located on special positions with site symmetry 2. (Wyckoff letter 3a and 3b).

View Article: PubMed Central - HTML - PubMed

Affiliation: Technische Universität München, Department of Chemistry, Lichtenbergstrasse 4, 85747 Garching, Germany.

ABSTRACT
The crystal structure of the title compound was previously reported with composition 'Pd20Sn13' [Sarah et al. (1981 ▸). Z. Metallkd, 72, 517-520]. For the original structure model, as determined from powder X-ray data, atomic coordinates from the isostructural compound Ni13Ga3Ge6 were transferred. The present structure determination, resulting in a composition Pd6.69Sn4.31, is based on single crystal X-ray data and includes anisotropic displacement parameters for all atoms as well as standard uncertainties for the atomic coordinates, leading to higher precision and accuracy for the structure model. Single crystals of the title compound were obtained via a solid-state reaction route, starting from the elements. The crystal structure can be derived from the AlB2 type of structure after removing one eighth of the atoms at the boron positions and shifting adjacent atoms in the same layer in the direction of the voids. One atomic site is partially occupied by both elements with a Pd:Sn ratio of 0.38 (3):0.62 (3). One Sn and three Pd atoms are located on special positions with site symmetry 2. (Wyckoff letter 3a and 3b).

No MeSH data available.