Materials Data on Pd2(RhS)15 by Materials Project

Abstract

Pd2(RhS)15 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a rectangular see-saw-like geometry to four S atoms. There are a spread of Rh–S bond distances ranging from 2.31–2.36 Å. In the second Rh site, Rh is bonded to one Pd and four equivalent S atoms to form distorted corner-sharing RhPdS4 square pyramids. The Rh–Pd bond length is 2.64 Å. All Rh–S bond lengths are 2.31 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in an octahedral geometry to two equivalent Rh and four equivalent S atoms. All Pd–S bond lengths are 2.47 Å. In the second Pd site, Pd is bonded in an octahedral geometry to six equivalent S atoms. All Pd–S bond lengths are 2.43 Å. There are three inequivalent S sites. In the first S site, S is bonded in a 5-coordinate geometry to four equivalent Rh and one Pd atom. In the second S site, S is bonded in a 4-coordinate geometry to four Rh atoms. In the third S site, S is bonded in a 5-coordinate geometry to four equivalent Rh and one Pd atom.