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• W1993887503 abstract "Abstract New complex silicides Sc 3 T Si 3 ( T = Ru, Rh, Ir, Pt) were prepared by arc‐melting of the elements. They crystallize with a new orthorhombic structure type, space group Pnma . The four structures were refined from single crystal diffractometer data: a = 1167.6(3), b = 398.20(9), c = 1026.9(2) pm, wR 2 = 0.0559, 923 F 2 values for Sc 3 RuSi 3 , a = 1166.8(1), b = 401.85(5), c = 1019.7(1) pm, wR 2 = 0.0355, 819 F 2 values for Sc 3 RhSi 3 , a = 1160.7(2), b = 402.84(6), c = 1015.1(2) pm, wR 2 = 0.0352, 905 F 2 values for Sc 3 IrSi 3 , and a = 1166.3(1), b = 403.18(5), c = 1019.3(2) pm, wR 2 = 0.0465, 917 F 2 values for Sc 3 PtSi 3 with 44 variables per refinement. The Sc 3 T Si 3 structures contain complex three‐dimensional [ T Si 3 ] polyanionic networks with slightly distorted tetrahedral silicon coordination of the transition metal atoms, e.g. 237–254 pm Ru–Si in Sc 3 RuSi 3 . The RuSi 4 tetrahedra share common corners along the short unit cell axis and these rows are connected by Si–Si bonds, leading to Si 3 units (243–244 pm Si–Si) within the [RuSi 3 ] polyanion. Ab initio electronic structure investigations point to dominating Ru–Si interactions and show strong electron localization around the Si 3 units, underlining the polyanionic character. Significant differences in the 45 Sc quadrupolar interaction strengths between the three distinct scandium sites in the Sc 3 T Si 3 silicide were detected by lineshape analyses of field dependent 45 Sc MAS as well as 2D TQMAS NMR spectroscopic data. By comparing the experimentally obtained quadrupole interaction parameters with theoretically calculated ones a site assignment of the equal intense signals is possible." @default.
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• W1993887503 date "2010-08-19" @default.
• W1993887503 modified "2023-09-25" @default.
• W1993887503 title "Ternary Silicides Sc3TSi3 (T = Ru, Rh, Ir, Pt) - Structure, Chemical Bonding, and Solid State NMR " @default.
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• W1993887503 doi "https://doi.org/10.1002/zaac.200900529" @default.
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