Materials Data on Fe2(PdAu)3 by Materials Project

Abstract

Fe2(PdAu)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Fe is bonded to six Pd and six Au atoms to form FePd6Au6 cuboctahedra that share corners with twelve equivalent FePd6Au6 cuboctahedra, edges with twelve PdFe4Pd4Au4 cuboctahedra, edges with twelve AuFe4Pd6Au2 cuboctahedra, faces with six equivalent FePd6Au6 cuboctahedra, faces with six PdFe4Pd4Au4 cuboctahedra, and faces with six AuFe4Pd6Au2 cuboctahedra. There are four shorter (2.74 Å) and two longer (2.83 Å) Fe–Pd bond lengths. There are four shorter (2.82 Å) and two longer (2.83 Å) Fe–Au bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Fe, four equivalent Pd, and four equivalent Au atoms to form distorted PdFe4Pd4Au4 cuboctahedra that share corners with four equivalent PdFe4Pd4Au4 cuboctahedra, corners with eight equivalent AuFe4Pd4Au4 cuboctahedra, edges with eight equivalent FePd6Au6 cuboctahedra, edges with eight equivalent PdFe4Au8 cuboctahedra, edges with eight equivalent AuFe4Pd6Au2 cuboctahedra, faces with four equivalent FePd6Au6 cuboctahedra, faces with six AuFe4Pd6Au2 cuboctahedra, and faces with eight PdFe4Pd4Au4 cuboctahedra. All Pd–Pd bond lengths are 2.82 Å. All Pd–Au bond lengths are 2.77 Å. In the second Pd site, Pd is bonded to four equivalent Fe and eight Au atoms to form PdFe4Au8 cuboctahedra that share corners with twelve PdFe4Au8 cuboctahedra, edges with eight equivalent FePd6Au6 cuboctahedra, edges with eight equivalent PdFe4Pd4Au4 cuboctahedra, edges with eight equivalent AuFe4Pd6Au2 cuboctahedra, faces with four equivalent FePd6Au6 cuboctahedra, faces with six PdFe4Au8 cuboctahedra, and faces with eight AuFe4Pd6Au2 cuboctahedra. There are four shorter (2.80 Å) and four longer (2.82 Å) Pd–Au bond lengths. In the third Pd site, Pd is bonded to four equivalent Fe, four equivalent Pd, and four equivalent Au atoms to form distorted PdFe4Pd4Au4 cuboctahedra that share corners with twelve PdFe4Au8 cuboctahedra, edges with eight equivalent FePd6Au6 cuboctahedra, edges with sixteen AuFe4Pd6Au2 cuboctahedra, faces with four equivalent FePd6Au6 cuboctahedra, faces with four equivalent AuFe4Pd6Au2 cuboctahedra, and faces with ten PdFe4Pd4Au4 cuboctahedra. All Pd–Au bond lengths are 2.77 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded to four equivalent Fe, six Pd, and two equivalent Au atoms to form distorted AuFe4Pd6Au2 cuboctahedra that share corners with twelve equivalent AuFe4Pd6Au2 cuboctahedra, edges with four equivalent AuFe4Pd4Au4 cuboctahedra, edges with eight equivalent FePd6Au6 cuboctahedra, edges with twelve PdFe4Pd4Au4 cuboctahedra, faces with four equivalent FePd6Au6 cuboctahedra, faces with six PdFe4Pd4Au4 cuboctahedra, and faces with eight AuFe4Pd6Au2 cuboctahedra. Both Au–Au bond lengths are 2.80 Å. In the second Au site, Au is bonded to four equivalent Fe, four equivalent Pd, and four equivalent Au atoms to form distorted AuFe4Pd4Au4 cuboctahedra that share corners with four equivalent AuFe4Pd4Au4 cuboctahedra, corners with eight equivalent PdFe4Pd4Au4 cuboctahedra, edges with eight equivalent FePd6Au6 cuboctahedra, edges with eight equivalent PdFe4Pd4Au4 cuboctahedra, edges with eight equivalent AuFe4Pd6Au2 cuboctahedra, faces with four equivalent FePd6Au6 cuboctahedra, faces with six PdFe4Pd4Au4 cuboctahedra, and faces with eight AuFe4Pd6Au2 cuboctahedra.