ChemInform Abstract: Crystal Structure and Electronic Properties of Y₃AlC₃.

Abstract

Crystal Structure and Electronic Properties of Y 3AlC3. -Single crystals of Y 3AlC3 are prepared from the elements in a Li metal flux in the ratio Li:Y:Al:C = 36:2:2:3 (Nb ampoule, 1250 C, 7 d; cooling to 600 C with a rate of 2 C/h). The compound reveals a new structure type with the Wyckoff sequence 2j3e and structural features at the border between Zintl and intermetallic phases (space group Pmma, Z = 2, single crystal XRD). The structure comprises 4 different distorted octahedra formed by Y and Al, two of which contain either a central C or a C 2 dumbbell, the others are vacant. The bonding structure of Y3AlC3 is analyzed by electronic structure calculations. -(KOTYRBA, M. R.; CUERVO-REYES, E.; NESPER*, R.; Inorg. Chem. 54 (2015) 3, 710-712, http://dx.doi.org/10.1021/ic5023664 ; Lab. Anorg. Chem., ETH Hoenggerberg, CH-8093 Zuerich, Switz.; Eng.) -J. Schramke 15-006