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Zeitschrift für Kristallographie - Crystalline Materials

Editor-in-Chief: Pöttgen, Rainer

Ed. by Antipov, Evgeny / Bismayer, Ulrich / Boldyreva, Elena V. / Huppertz, Hubert / Petrícek, Václav / Tiekink, E. R. T.


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Filled platinum germanium skutterudites MPt4Ge12 (M = Sr, Ba, La—Nd, Sm, Eu): crystal structure and chemical bonding

Roman Gumeniuk1 / Horst Borrmann2 / Alim Ormeci3 / Helge Rosner4 / Walter Schnelle5 / Michael Nicklas6 / Yuri Grin7 / Andreas Leithe-Jasper*

1 Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden, Deutschland

2 Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden, Deutschland

3 Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden, Deutschland

4 Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden, Deutschland

5 Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden, Deutschland

6 Max-Planck-Institut für Chemie fester Stoffe, Dresden, Deutschland

7 Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden, Deutschland

* Correspondence address: Max-Planck-Institut für Chemische Physik fester Stoffe, Nöthnitzer Str. 40, 01187 Dresden, Deutschland,

Citation Information: Zeitschrift für Kristallographie Crystalline Materials. Volume 225, Issue 11, Pages 531–543, ISSN (Print) 0044-2968, DOI: 10.1524/zkri.2010.1351, October 2010

Publication History

Published Online:
2010-10-27

Abstract

The crystal structures of filled skutterudite compounds MPt4Ge12 (M = Sr, Ba, La—Nd, Sm, Eu) with LaFe4P12 type structure were refined from single crystal XRD data. Displacement parameters of filler atoms M are considerably larger than those of Pt and Ge. We discuss the MPt4Ge12 skutterudites in a crystal chemical framework of related structure types. Electronic structure calculations and chemical bonding analysis by the electron localizability indicator ELI describe the MPt4Ge12 compounds as covalently bonded polyanionic [Pt4Ge12] framework structures which are stabilized by electron transfer from the filler metal ions M. The differences between filled skutterudites based on 3d metals and pnicogenes like As and Sb and the new family of Pt—Ge skutterudites can be explained by features of the DOS at the Fermi level. In case of 3d metal containing compounds it is dominated by contributions of 3d states. In contrast for the MPt4Ge12 compounds the DOS at EF is essentially composed of Ge p states with Pt 5d contributions at significantly lower energies.

Keywords: Crystal structure analysis; Skutterudites; Chemical bonding; Electron localizability; X-ray diffraction

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