Materials Data on Sb8Pd3Au by Materials Project

Abstract

Pd3AuSb8 is Pyrite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Pd2+ is bonded to six Sb+0.62- atoms to form PdSb6 octahedra that share corners with four equivalent AuSb6 octahedra, corners with eight equivalent PdSb6 octahedra, and corners with two equivalent SbSbPd3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 60–65°. There are a spread of Pd–Sb bond distances ranging from 2.71–2.74 Å. Au1- is bonded to six equivalent Sb+0.62- atoms to form AuSb6 octahedra that share corners with twelve equivalent PdSb6 octahedra. The corner-sharing octahedra tilt angles range from 64–65°. All Au–Sb bond lengths are 2.81 Å. There are two inequivalent Sb+0.62- sites. In the first Sb+0.62- site, Sb+0.62- is bonded to three equivalent Pd2+ and one Sb+0.62- atom to form distorted SbSbPd3 trigonal pyramids that share corners with three equivalent PdSb6 octahedra and corners with three equivalent SbSbPd3 trigonal pyramids. The corner-sharing octahedral tilt angles are 80°. The Sb–Sb bond length is 2.89 Å. In the second Sb+0.62- site, Sb+0.62- is bonded in a 4-coordinate geometry to two equivalent Pd2+, one Au1-, and one Sb+0.62- atom. The Sb–Sb bond length is 2.87 Å.