Materials Data on Pd16S7 by Materials Project

Abstract

Pd16S7 crystallizes in the cubic I-43m space group. The structure is three-dimensional and consists of two Pd16S7 frameworks. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a linear geometry to two S atoms. There are one shorter (2.29 Å) and one longer (2.34 Å) Pd–S bond lengths. In the second Pd site, Pd is bonded in a distorted trigonal non-coplanar geometry to three equivalent S atoms. All Pd–S bond lengths are 2.51 Å. There are two inequivalent S sites. In the first S site, S is bonded to four equivalent Pd atoms to form distorted corner-sharing SPd4 trigonal pyramids. In the second S site, S is bonded to six Pd atoms to form distorted SPd6 pentagonal pyramids that share corners with three equivalent SPd4 trigonal pyramids and edges with three equivalent SPd6 pentagonal pyramids.