Materials Data on YGa3Ru by Materials Project

Abstract

YRuGa3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to four equivalent Ru and ten Ga atoms. All Y–Ru bond lengths are 3.23 Å. There are eight shorter (2.98 Å) and two longer (3.23 Å) Y–Ga bond lengths. Ru is bonded to four equivalent Y and eight equivalent Ga atoms to form distorted RuY4Ga8 cuboctahedra that share corners with four equivalent RuY4Ga8 cuboctahedra, edges with four equivalent GaY6 octahedra, and faces with eight equivalent RuY4Ga8 cuboctahedra. All Ru–Ga bond lengths are 2.68 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six equivalent Y atoms to form GaY6 octahedra that share corners with six equivalent GaY6 octahedra and edges with twelve equivalent RuY4Ga8 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 Y, three equivalent Ru, and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.70 Å.