Materials Data on YbGa4Pd7 by Materials Project

Abstract

YbPd7Ga4 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to sixteen Pd and four Ga atoms. There are eight shorter (3.23 Å) and eight longer (3.49 Å) Yb–Pd bond lengths. All Yb–Ga bond lengths are 3.16 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to two equivalent Yb, four Pd, and four equivalent Ga atoms. There are two shorter (2.61 Å) and two longer (2.68 Å) Pd–Pd bond lengths. All Pd–Ga bond lengths are 2.70 Å. In the second Pd site, Pd is bonded to twelve Ga atoms to form PdGa12 cuboctahedra that share faces with eight equivalent PdYb3Ga3Pd6 cuboctahedra and faces with twelve GaYbGa4Pd7 cuboctahedra. All Pd–Ga bond lengths are 2.88 Å. In the third Pd site, Pd is bonded to three equivalent Yb, six Pd, and three equivalent Ga atoms to form distorted PdYb3Ga3Pd6 cuboctahedra that share corners with nine equivalent PdYb3Ga3Pd6 cuboctahedra, corners with twelve GaYbGa4Pd7 cuboctahedra, edges with three equivalent PdYb3Ga3Pd6 cuboctahedra, faces with seven PdGa12 cuboctahedra, and faces with nine GaYbGa4Pd7 cuboctahedra. All Pd–Pd bond lengths are 2.71 Å. All Pd–Ga bond lengths are 3.17 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to one Yb, seven Pd, and four equivalent Ga atoms to form distorted GaYbGa4Pd7 cuboctahedra that share corners with six GaYbGa4Pd7 cuboctahedra, corners with eight equivalent PdYb3Ga3Pd6 cuboctahedra, edges with four GaYbGa4Pd7 cuboctahedra, faces with seven PdGa12 cuboctahedra, and faces with eight GaYbGa4Pd7 cuboctahedra. All Ga–Ga bond lengths are 2.88 Å. In the second Ga site, Ga is bonded to one Yb, seven Pd, and four Ga atoms to form distorted GaYbGa4Pd7 cuboctahedra that share corners with six equivalent GaYbGa4Pd7 cuboctahedra, corners with eight equivalent PdYb3Ga3Pd6 cuboctahedra, edges with four equivalent GaYbGa4Pd7 cuboctahedra, faces with seven PdGa12 cuboctahedra, and faces with eight GaYbGa4Pd7 cuboctahedra. There are four shorter (2.70 Å) and two longer (3.17 Å) Ga–Pd bond lengths. All Ga–Ga bond lengths are 2.88 Å. In the third Ga site, Ga is bonded to one Yb, seven Pd, and four Ga atoms to form distorted GaYbGa4Pd7 cuboctahedra that share corners with six GaYbGa4Pd7 cuboctahedra, corners with eight equivalent PdYb3Ga3Pd6 cuboctahedra, edges with four GaYbGa4Pd7 cuboctahedra, faces with seven PdGa12 cuboctahedra, and faces with eight GaYbGa4Pd7 cuboctahedra. There are four shorter (2.70 Å) and two longer (3.17 Å) Ga–Pd bond lengths. All Ga–Ga bond lengths are 2.88 Å.