Materials Data on Cu12Sb3AsS16 by Materials Project

Abstract

Cu12Sb3AsS16 is Stannite-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four SbS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.30 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one AsS4 tetrahedra, corners with three SbS4 tetrahedra, and corners with eight CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.34 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent SbS4 tetrahedra, corners with two equivalent AsS4 tetrahedra, and corners with eight equivalent CuS4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.32 Å) Cu–S bond lengths. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four SbS4 tetrahedra and corners with eight CuS4 tetrahedra. There are three shorter (2.28 Å) and one longer (2.29 Å) Cu–S bond lengths. In the fifth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent SbS4 tetrahedra, corners with two equivalent AsS4 tetrahedra, and corners with eight CuS4 tetrahedra. There are three shorter (2.30 Å) and one longer (2.31 Å) Cu–S bond lengths. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to four S2- atoms to form SbS4 tetrahedra that share corners with twelve CuS4 tetrahedra. There are three shorter (2.47 Å) and one longer (2.48 Å) Sb–S bond lengths. In the second Sb5+ site, Sb5+ is bonded to four S2- atoms to form SbS4 tetrahedra that share corners with twelve CuS4 tetrahedra. All Sb–S bond lengths are 2.48 Å. As5+ is bonded to four S2- atoms to form AsS4 tetrahedra that share corners with twelve CuS4 tetrahedra. There are two shorter (2.33 Å) and two longer (2.34 Å) As–S bond lengths. There are seven 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 As5+ atom to form corner-sharing SCu3As tetrahedra. In the third S2- site, S2- is bonded to three Cu1+ and one Sb5+ atom to form corner-sharing SCu3Sb tetrahedra. In the fourth S2- site, S2- is bonded to three Cu1+ and one Sb5+ atom to form corner-sharing SCu3Sb tetrahedra. In the fifth S2- site, S2- is bonded to three Cu1+ and one Sb5+ atom to form corner-sharing SCu3Sb tetrahedra. In the sixth S2- site, S2- is bonded to three Cu1+ and one Sb5+ atom to form corner-sharing SCu3Sb tetrahedra. In the seventh S2- site, S2- is bonded to three Cu1+ and one As5+ atom to form corner-sharing SCu3As tetrahedra.