Abstract
AbstractThe novel ternary aluminum carbide Y5Al3C4 was synthesized using lithium metal as flux at high temperature (1523 K). Single‐crystal structure determination of the title compound revealed a new structure type with the Wyckoff‐sequence jhg2da. Y5Al3C4 crystallizes in the tetragonal space group P4/mbm (no. 127) with Z = 2 and lattice parameters a = 10.8442(11) and c = 3.5234(4) Å. The compound has metallic appearance and shows remarkable structural features at the border between intermetallics and Zintl phases. The electronic band structure and the electron localization function (ELF) were calculated, both of which support the view of the infinite 1∞[C–(Al–C)–]6– chain as a Zintl‐type anion containing aluminum and carbon. Surface cuts of the ELF also disclose intermetallic features such as yttrium‐assisted Al–Al (or multicenter) bonds in the aluminum substructure. Possible views of the charge partitioning are discussed.
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