Cementite-type Y₃Ru

Abstract Single crystals of Y 3 Ru were obtained as a side product during phase analytical studies of yttrium-rich compounds in the system Y–Ru–Zn. The structure of Y 3 Ru was refined from single-crystal X-ray diffractometer data: Fe 3 C type, Pnma , a = 732.51(7), b = 925.61(8), c = 633.66(10) pm, w R = 0.0639, 811 F 2 values, 23 variables. The ruthenium atoms have coordination number 9 in form of a strongly distorted tricapped trigonal yttrium prism with Ru–Y distances ranging from 275–391 pm. The second substructure concerns empty Y 6 octahedra ( d (Y–Y) = 344–396 pm). Electronic structure calculations show a net charge transfer from yttrium to ruthenium and underpin the essentially covalent Y–Ru bonding. A phase-pure sample of Y 3 Ru was synthesized from the elements by arc-melting. Temperature-dependent magnetic susceptibility studies of this sample reveal Pauli paramagnetism (3.6(1) × 10 −5 emu mol −1 at T = 300 K).