DOI: 10.17188/1739621
title: Materials Data on Cu12As4S13 by Materials Project

description: Cu12As4S13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Cu+1.17+ sites. In the first Cu+1.17+ site, Cu+1.17+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.30 Å. In the second Cu+1.17+ site, Cu+1.17+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.31 Å) Cu–S bond lengths. In the third Cu+1.17+ site, Cu+1.17+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are three shorter (2.31 Å) and one longer (2.32 Å) Cu–S bond lengths. In the fourth Cu+1.17+ site, Cu+1.17+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.30 Å. In the fifth Cu+1.17+ site, Cu+1.17+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.31 Å. In the sixth Cu+1.17+ site, Cu+1.17+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are three shorter (2.28 Å) and one longer (2.29 Å) Cu–S bond lengths. In the seventh Cu+1.17+ site, Cu+1.17+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–2.26 Å. In the eighth Cu+1.17+ site, Cu+1.17+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.23–2.26 Å. In the ninth Cu+1.17+ site, Cu+1.17+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–2.27 Å. In the tenth Cu+1.17+ site, Cu+1.17+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.24 Å) and two longer (2.27 Å) Cu–S bond lengths. In the eleventh Cu+1.17+ site, Cu+1.17+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.24 Å) and two longer (2.27 Å) Cu–S bond lengths. In the twelfth Cu+1.17+ site, Cu+1.17+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.25 Å) and one longer (2.27 Å) Cu–S bond lengths. There are four inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. All As–S bond lengths are 2.30 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.28–2.32 Å. In the third As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.28–2.31 Å. In the fourth As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. All As–S bond lengths are 2.30 Å. There are thirteen inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cu+1.17+ and one As3+ atom to form SCu3As tetrahedra that share a cornercorner with one SCu6 octahedra and corners with nine SCu3As tetrahedra. The corner-sharing octahedral tilt angles are 52°. In the second S2- site, S2- is bonded to three Cu+1.17+ and one As3+ atom to form SCu3As tetrahedra that share a cornercorner with one SCu6 octahedra and corners with nine SCu3As tetrahedra. The corner-sharing octahedral tilt angles are 53°. In the third S2- site, S2- is bonded to three Cu+1.17+ and one As3+ atom to form SCu3As tetrahedra that share a cornercorner with one SCu6 octahedra and corners with nine SCu3As tetrahedra. The corner-sharing octahedral tilt angles are 52°. In the fourth S2- site, S2- is bonded to three Cu+1.17+ and one As3+ atom to form SCu3As tetrahedra that share a cornercorner with one SCu6 octahedra and corners with nine SCu3As tetrahedra. The corner-sharing octahedral tilt angles are 51°. In the fifth S2- site, S2- is bonded to three Cu+1.17+ and one As3+ atom to form SCu3As tetrahedra that share a cornercorner with one SCu6 octahedra and corners with nine SCu3As tetrahedra. The corner-sharing octahedral tilt angles are 53°. In the sixth S2- site, S2- is bonded to three Cu+1.17+ and one As3+ atom to form SCu3As tetrahedra that share a cornercorner with one SCu6 octahedra and corners with nine SCu3As tetrahedra. The corner-sharing octahedral tilt angles are 53°. In the seventh S2- site, S2- is bonded to three Cu+1.17+ and one As3+ atom to form SCu3As tetrahedra that share a cornercorner with one SCu6 octahedra and corners with nine SCu3As tetrahedra. The corner-sharing octahedral tilt angles are 54°. In the eighth S2- site, S2- is bonded to three Cu+1.17+ and one As3+ atom to form SCu3As tetrahedra that share a cornercorner with one SCu6 octahedra and corners with nine SCu3As tetrahedra. The corner-sharing octahedral tilt angles are 52°. In the ninth S2- site, S2- is bonded to three Cu+1.17+ and one As3+ atom to form SCu3As tetrahedra that share a cornercorner with one SCu6 octahedra and corners with nine SCu3As tetrahedra. The corner-sharing octahedral tilt angles are 53°. In the tenth S2- site, S2- is bonded to three Cu+1.17+ and one As3+ atom to form SCu3As tetrahedra that share a cornercorner with one SCu6 octahedra and corners with nine SCu3As tetrahedra. The corner-sharing octahedral tilt angles are 52°. In the eleventh S2- site, S2- is bonded to three Cu+1.17+ and one As3+ atom to form SCu3As tetrahedra that share a cornercorner with one SCu6 octahedra and corners with nine SCu3As tetrahedra. The corner-sharing octahedral tilt angles are 50°. In the twelfth S2- site, S2- is bonded to three Cu+1.17+ and one As3+ atom to form SCu3As tetrahedra that share a cornercorner with one SCu6 octahedra and corners with nine SCu3As tetrahedra. The corner-sharing octahedral tilt angles are 52°. In the thirteenth S2- site, S2- is bonded to six Cu+1.17+ atoms to form corner-sharing SCu6 octahedra.