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PtS2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one PtS2 sheet oriented in the (0, 0, 1) direction. Pt4+ is bonded to six equivalent S2- atoms to form edge-sharing PtS6 octahedra. All Pt–S bond lengths are 2.40 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Pt4+ atoms.
Cu(PtS2)2 is Spinel-like structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent Pt+3.50+ sites. In the first Pt+3.50+ site, Pt+3.50+ is bonded to six S2- atoms to form PtS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with six PtS6 octahedra. There are a spread of Pt–S bond distances ranging from 2.40–2.43 Å. In the second Pt+3.50+ site, Pt+3.50+ is bonded to six S2- atoms to form distorted PtS6 octahedra that share corners with two equivalent PtS6 octahedra, corners with four equivalent CuS4 tetrahedra, and edges with six PtS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are four shorter (2.34 Å) and two longer (2.93 Å) Pt–S bond lengths. In the third Pt+3.50+ site, Pt+3.50+ is bonded to six S2- atoms to form PtS6 octahedra that share corners with two equivalent PtS6 octahedra, corners with four equivalent CuS4 tetrahedra, and edges with six PtS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are four shorter (2.40 Å) and two longer (2.45 Å) Pt–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with ten PtS6 octahedra and an edgeedge with one CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Cu–S bond distances ranging from 2.31–2.39 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Pt+3.50+ and two equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Pt+3.50+ atoms. In the third S2- site, S2- is bonded to three Pt+3.50+ and one Cu1+ atom to form a mixture of distorted corner and edge-sharing SCuPt3 trigonal pyramids.