Sc(0.43(2))Rb2Mo15S19, a partially Sc-filled variant of Rb2Mo15S19

Acta Crystallographica. Section C, Crystal Structure Communications
Patrick GougeonMichel Potel

Abstract

The structure of scandium dirubidium pentadecamolybdenum nonadecasulfide, Sc(0.43(2))Rb(2)Mo(15)S(19), constitutes a partially Sc-filled variant of Rb(2)Mo(15)S(19) [Picard, Saillard, Gougeon, Noel & Potel (2000), J. Solid State Chem. 155, 417-426]. In the two compounds, which both crystallize in the R ̅3c space group, the structural motif is characterized by a mixture of Mo(6)S(i)(8)S(a)(6) and Mo(9)S(i)(11)S(a)(6) cluster units (`i' is inner and `a' is apical) in a 1:1 ratio. The two components are interconnected through interunit Mo-S bonds. The cluster units are centred at Wyckoff positions 6b and 6a (point-group symmetries ̅3. and 32, respectively). The Rb(+) cations occupy large voids between the different cluster units. The Rb and the two inner S atoms lie on sites with 3. symmetry (Wyckoff site 12c), and the Mo and S atoms of the median plane of the Mo(9)S(11)S(6) cluster unit lie on sites with .2 symmetry (Wyckoff site 18e). A unique feature of the structure is a partially filled octahedral Sc site with ̅1 symmetry. Extended Hückel tight-binding calculations provide an understanding of the variation in the Mo-Mo distances within the Mo clusters induced by the increase in the cationic charge transfer due to the insertio...Continue Reading

References

Jun 5, 2004·Acta Crystallographica. Section C, Crystal Structure Communications·S PicardM Potel
Jul 11, 2006·Acta Crystallographica. Section C, Crystal Structure Communications·Zoya A Solodovnikova, Sergey F Solodovnikov
Dec 25, 2007·Acta Crystallographica. Section A, Foundations of Crystallography·George M Sheldrick
Jan 1, 2009·Acta Crystallographica. Section E, Structure Reports Online·Zhen-Hua LiangHua-Gui Zheng
Jul 15, 2011·Acta Crystallographica. Section E, Structure Reports Online·Dan ZhaoJunran Ren
Jan 1, 1996·Journal of Research of the National Institute of Standards and Technology·Günter BergerhoffKlaus Brandenburg

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