Materials Data on Cu4SnS4 by Materials Project
Cu4SnS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.25 Å) and two longer (2.29 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and corners with four equivalent SnS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.26–2.39 Å. In the third Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.23–2.52 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with eight equivalent CuS4 tetrahedra. There are three shorter (2.49 Å) and one longer (2.50 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Cu1+ and one Sn4+ atom to form corner-sharing SCu4Sn trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Cu1+ and one Sn4+ atom. In the third S2- site, S2- is bonded to three Cu1+ and one Sn4+ atom to form corner-sharing SCu3Sn tetrahedra.