Materials Data on Cu3SbS4 by Materials Project

Abstract

Cu3SbS4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent SbS4 tetrahedra and corners with eight CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.31 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent SbS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.31 Å) Cu–S bond lengths. Sb5+ is bonded to four S2- atoms to form SbS4 tetrahedra that share corners with twelve CuS4 tetrahedra. There are one shorter (2.46 Å) and three longer (2.47 Å) Sb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cu1+ and one Sb5+ atom to form corner-sharing SCu3Sb tetrahedra. In the second S2- site, S2- is bonded to three Cu1+ and one Sb5+ atom to form corner-sharing SCu3Sb tetrahedra. In the third S2- site, S2- is bonded to three Cu1+ and one Sb5+ atom to form corner-sharing SCu3Sb tetrahedra.