Materials Data on Cu2SnS3 by Materials Project

Abstract

Cu2SnS3 is Enargite-like structured and crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with five equivalent SnS4 tetrahedra and corners with seven CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.31–2.34 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six CuS4 tetrahedra and corners with six equivalent SnS4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.34 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent SnS4 tetrahedra and corners with eight CuS4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.32 Å) Cu–S bond lengths. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent SnS4 tetrahedra and corners with ten CuS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.44–2.56 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two Cu1+ and two equivalent Sn4+ atoms to form corner-sharing SCu2Sn2 tetrahedra. In the second S2- site, S2- is bonded to three Cu1+ and one Sn4+ atom to form corner-sharing SCu3Sn tetrahedra. In the third S2- site, S2- is bonded to three Cu1+ and one Sn4+ atom to form corner-sharing SCu3Sn tetrahedra.