Materials Data on Y2AlGe3 by Materials Project

Abstract

Y2AlGe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to two equivalent Al and nine Ge atoms. Both Y–Al bond lengths are 3.35 Å. There are a spread of Y–Ge bond distances ranging from 2.97–3.34 Å. In the second Y site, Y is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.97–3.06 Å. Al is bonded to two equivalent Y and four Ge atoms to form distorted edge-sharing AlY2Ge4 tetrahedra. There are three shorter (2.57 Å) and one longer (2.70 Å) Al–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six Y and two equivalent Ge atoms. There are one shorter (2.58 Å) and one longer (2.69 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Y, one Al, and two equivalent Ge atoms. In the third Ge site, Ge is bonded in a 7-coordinate geometry to four Y and three equivalent Al atoms.