Materials Data on CaYbAl4 by Materials Project

Abstract

CaYbAl4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to four equivalent Yb and twelve equivalent Al atoms. All Ca–Yb bond lengths are 3.46 Å. All Ca–Al bond lengths are 3.32 Å. Yb is bonded in a 12-coordinate geometry to four equivalent Ca and twelve equivalent Al atoms. All Yb–Al bond lengths are 3.31 Å. Al is bonded to three equivalent Ca, three equivalent Yb, and six equivalent Al atoms to form a mixture of edge, face, and corner-sharing AlCa3Yb3Al6 cuboctahedra. There are three shorter (2.82 Å) and three longer (2.83 Å) Al–Al bond lengths.