Materials Data on Cu3Pd13S7 by Materials Project

Abstract

Pd13Cu3S7 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a linear geometry to two S atoms. There are one shorter (2.28 Å) and one longer (2.37 Å) Pd–S bond lengths. In the second Pd site, Pd is bonded in a 3-coordinate geometry to one Cu and two S atoms. The Pd–Cu bond length is 2.75 Å. There are one shorter (2.29 Å) and one longer (2.35 Å) Pd–S bond lengths. In the third Pd site, Pd is bonded in a 3-coordinate geometry to one Cu and two S atoms. The Pd–Cu bond length is 2.75 Å. There are one shorter (2.30 Å) and one longer (2.35 Å) Pd–S bond lengths. In the fourth Pd site, Pd is bonded in a distorted trigonal non-coplanar geometry to three equivalent S atoms. All Pd–S bond lengths are 2.45 Å. Cu is bonded in a 3-coordinate geometry to three Pd and three S atoms. All Cu–S bond lengths are 2.44 Å. There are three inequivalent S sites. In the first S site, S is bonded to four Pd atoms to form distorted corner-sharing SPd4 trigonal pyramids. In the second S site, S is bonded to three equivalent Pd and three equivalent Cu atoms to form distorted SCu3Pd3 pentagonal pyramids that share corners with three equivalent SPd4 trigonal pyramids and edges with three equivalent SCu2Pd4 pentagonal pyramids. In the third S site, S is bonded to four Pd and two equivalent Cu atoms to form distorted SCu2Pd4 pentagonal pyramids that share corners with three equivalent SPd4 trigonal pyramids and edges with three SCu3Pd3 pentagonal pyramids.