Materials Data on CuAsPtS2 by Materials Project

Abstract

PtCuAsS2 is Hausmannite-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Pt2- is bonded to three equivalent As5+ and three S2- atoms to form PtAs3S3 octahedra that share corners with four equivalent PtAs3S3 octahedra, a cornercorner with one AsPt3S tetrahedra, corners with three equivalent SCu2AsPt tetrahedra, corners with six equivalent CuS4 tetrahedra, and edges with two equivalent PtAs3S3 octahedra. The corner-sharing octahedral tilt angles are 63°. There are one shorter (2.47 Å) and two longer (2.48 Å) Pt–As bond lengths. There are one shorter (2.43 Å) and two longer (2.50 Å) Pt–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent PtAs3S3 octahedra, corners with two equivalent AsPt3S tetrahedra, and corners with four equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of Cu–S bond distances ranging from 2.25–2.31 Å. As5+ is bonded to three equivalent Pt2- and one S2- atom to form AsPt3S tetrahedra that share a cornercorner with one PtAs3S3 octahedra, corners with two equivalent CuS4 tetrahedra, corners with six equivalent AsPt3S tetrahedra, corners with seven SCu2Pt2 tetrahedra, and an edgeedge with one SCu2Pt2 tetrahedra. The corner-sharing octahedral tilt angles are 77°. The As–S bond length is 2.30 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Pt2- and two equivalent Cu1+ atoms to form distorted SCu2Pt2 tetrahedra that share corners with four equivalent AsPt3S tetrahedra, corners with ten SCu2Pt2 tetrahedra, and an edgeedge with one AsPt3S tetrahedra. In the second S2- site, S2- is bonded to one Pt2-, two equivalent Cu1+, and one As5+ atom to form distorted SCu2AsPt tetrahedra that share corners with three equivalent PtAs3S3 octahedra, corners with three equivalent AsPt3S tetrahedra, and corners with eight SCu2Pt2 tetrahedra. The corner-sharing octahedra tilt angles range from 72–75°.