Crystal structure characterization and electronic structure of a rare-earth-containing Zintl phase in the Yb-Al-Sb family: Yb3AlSb3.

A rare-earth-containing compound, ytterbium aluminium antimonide, Yb3AlSb3 (Ca3AlAs3-type structure), has been successfully synthesized within the Yb-Al-Sb system through flux methods. According to the Zintl formalism, this structure is nominally made up of (Yb2+)3[(Al1-)(1b - Sb2-)2(2b - Sb1-)], where 1b and 2b indicate 1-bonded and 2-bonded, respectively, and Al is treated as part of the covalent anionic network. The crystal structure features infinite corner-sharing AlSb4 tetrahedra, [AlSb2Sb2/2]6-, with Yb2+ cations residing between the tetrahedra to provide charge balance. Herein, the synthetic conditions, the crystal structure determined from single-crystal X-ray diffraction data, and electronic structure calculations are reported.