Materials Data on CuPS3 by Materials Project
CuPS3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and corners with four equivalent PS4 tetrahedra. All Cu–S bond lengths are 2.32 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and an edgeedge with one PS4 tetrahedra. There are two shorter (2.04 Å) and two longer (2.14 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to two equivalent P5+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Cu1+ and one P5+ atom.