Materials Data on CuBiPtS3 by Materials Project

Abstract

PtCuBiS3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Pt2+ is bonded in a square co-planar geometry to four S2- atoms. There are a spread of Pt–S bond distances ranging from 2.35–2.38 Å. Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.32 Å. Bi3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Bi–S bond distances ranging from 2.71–2.88 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Pt2+, one Cu1+, and two equivalent Bi3+ atoms to form distorted SCuBi2Pt tetrahedra that share corners with seven SCu2BiPt tetrahedra, corners with three equivalent SCuBiPt2 trigonal pyramids, and an edgeedge with one SCuBiPt2 trigonal pyramid. In the second S2- site, S2- is bonded to two equivalent Pt2+, one Cu1+, and one Bi3+ atom to form distorted SCuBiPt2 trigonal pyramids that share corners with six SCuBi2Pt tetrahedra, corners with two equivalent SCuBiPt2 trigonal pyramids, and edges with two SCu2BiPt tetrahedra. In the third S2- site, S2- is bonded to one Pt2+, two equivalent Cu1+, and one Bi3+ atom to form distorted SCu2BiPt tetrahedra that share corners with seven SCuBi2Pt tetrahedra, corners with three equivalent SCuBiPt2 trigonal pyramids, and an edgeedge with one SCuBiPt2 trigonal pyramid.