Materials Data on Lu4Ga12Pd by Materials Project

Abstract

Lu4PdGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Lu is bonded to twelve Ga atoms to form LuGa12 cuboctahedra that share corners with twelve equivalent LuGa12 cuboctahedra, edges with twelve equivalent GaLu4Ga8 cuboctahedra, faces with six equivalent LuGa12 cuboctahedra, faces with six equivalent GaLu4Ga8 cuboctahedra, and faces with two equivalent PdGa6 octahedra. There are six shorter (3.03 Å) and six longer (3.05 Å) Lu–Ga bond lengths. Pd is bonded to six equivalent Ga atoms to form PdGa6 octahedra that share corners with twenty-four equivalent GaLu4Ga8 cuboctahedra and faces with eight equivalent LuGa12 cuboctahedra. All Pd–Ga bond lengths are 2.53 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Lu and eight Ga atoms to form distorted GaLu4Ga8 cuboctahedra that share corners with four equivalent GaLu4Ga8 cuboctahedra, corners with four equivalent PdGa6 octahedra, edges with eight equivalent LuGa12 cuboctahedra, edges with eight equivalent GaLu4Ga8 cuboctahedra, faces with four equivalent LuGa12 cuboctahedra, and faces with six equivalent GaLu4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 51°. There are four shorter (2.77 Å) and four longer (3.03 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Lu, one Pd, and four equivalent Ga atoms.