Materials Data on Cu2SnS3 by Materials Project

Abstract

Cu2SnS3 is Enargite-like structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with five equivalent SnS4 tetrahedra and corners with seven equivalent 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 equivalent CuS4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.55 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu1+ and two equivalent Sn4+ atoms to form corner-sharing SCu2Sn2 tetrahedra. In the second S2- site, S2- is bonded to three equivalent Cu1+ and one Sn4+ atom to form corner-sharing SCu3Sn tetrahedra.