Crystal structure and electronic properties of Y3AlC3.

ABSTRACT

A novel ternary aluminum carbide, Y(3)AlC(3), has been synthesized under application of a lithium metal flux at high temperature (1523 K). Single-crystal structure determination of this compound revealed a new structure type with the Wyckoff sequence 2j3e and remarkable structural features at the border between Zintl and intermetallic phases. The puzzling bonding structure of Y(3)AlC(3) is analyzed with the aid of electronic structure calculations (energy bands and the electron localization function).