Crystal structures of eta ''-Cu3+xSi and eta '''-Cu3+xSi

Cinthia Antunes Correa; Olivier Perez; Jaromir Kopecek; Petr Brazda; Mariana Klementova; Lukáš Palatinus

Crystal structures of eta ''-Cu3+xSi and eta '''-Cu3+xSi

Cinthia Antunes Correa ^{1, 2} Olivier Perez ³ Jaromir Kopecek ¹ Petr Brazda ¹ Mariana Klementova ¹ Lukáš Palatinus ¹

3 CRISMAT - Laboratoire de cristallographie et sciences des matériaux

Abstract : The binary phase diagram of Cu-Si is unexpectedly complex in the vicinity of Cu3+xSi. The low-temperature region contains three closely related incommensurately modulated phases denoted, in order of increasing temperature of stability, eta''', eta '' and eta'. The structure analysis of eta' has been reported previously [Palatinus et al. (2011). Inorg. Chem. 50, 3743]. Here the structure model for the phases eta '' and eta''' is reported. The structures could be solved in superspace, but no superspace structure model could be constructed due to the complexity of the modulation functions. Therefore, the structures were described in a supercell approximation, which involved a 4 x 4 x 3 supercell for the eta '' phase and a 14 x 14 x 3 supercell for the eta''' phase. Both structures are very similar and differ only by a subtle symmetry lowering from eta '' to eta'''. A comparison of the structure models of eta '' and eta''' with the reported structure of eta' suggests that the reported structure model of eta' contains an incorrect assignment of atomic types.

Keywords : superstructure copper silicide incommensurately modulated structure

Type de document :

Article dans une revue

Domaine :

Chimie

Chimie / Cristallographie

Chimie / Matériaux

Chimie / Chimie théorique et/ou physique

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https://hal-normandie-univ.archives-ouvertes.fr/hal-02175445
Contributeur : Elisabeth van T Hof <>
Soumis le : vendredi 5 juillet 2019 - 17:02:28
Dernière modification le : lundi 26 août 2019 - 12:49:20

Crystal structures of eta ''-Cu3+xSi and eta '''-Cu3+xSi

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Crystal structures of eta ''-Cu3+xSi and eta '''-Cu3+xSi

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