Materials Data on Tm4Ga12Pd by Materials Project

Abstract

Tm4PdGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Tm is bonded to twelve Ga atoms to form TmGa12 cuboctahedra that share corners with twelve equivalent TmGa12 cuboctahedra, edges with twelve equivalent GaTm4Ga8 cuboctahedra, faces with six equivalent TmGa12 cuboctahedra, faces with six equivalent GaTm4Ga8 cuboctahedra, and faces with two equivalent PdGa6 octahedra. There are six shorter (3.04 Å) and six longer (3.07 Å) Tm–Ga bond lengths. Pd is bonded to six equivalent Ga atoms to form PdGa6 octahedra that share corners with twenty-four equivalent GaTm4Ga8 cuboctahedra and faces with eight equivalent TmGa12 cuboctahedra. All Pd–Ga bond lengths are 2.55 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Tm and eight Ga atoms to form distorted GaTm4Ga8 cuboctahedra that share corners with four equivalent GaTm4Ga8 cuboctahedra, corners with four equivalent PdGa6 octahedra, edges with eight equivalent TmGa12 cuboctahedra, edges with eight equivalent GaTm4Ga8 cuboctahedra, faces with four equivalent TmGa12 cuboctahedra, and faces with six equivalent GaTm4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 51°. There are four shorter (2.78 Å) and four longer (3.04 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Tm, one Pd, and four equivalent Ga atoms.