Materials Data on GdGa3Ru by Materials Project

Abstract

GdRuGa3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Gd is bonded in a 8-coordinate geometry to four equivalent Ru and ten Ga atoms. All Gd–Ru bond lengths are 3.23 Å. There are eight shorter (2.98 Å) and two longer (3.23 Å) Gd–Ga bond lengths. Ru is bonded to four equivalent Gd and eight equivalent Ga atoms to form distorted RuGd4Ga8 cuboctahedra that share corners with four equivalent RuGd4Ga8 cuboctahedra, edges with four equivalent GaGd6 octahedra, and faces with eight equivalent RuGd4Ga8 cuboctahedra. All Ru–Ga bond lengths are 2.69 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six equivalent Gd atoms to form GaGd6 octahedra that share corners with six equivalent GaGd6 octahedra and edges with twelve equivalent RuGd4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the second Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Gd, three equivalent Ru, and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.73 Å.