Materials Data on Cu6As4S9 by Materials Project

Abstract

Cu6As4S9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.32 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.32 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.33 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.32 Å. In the fifth Cu1+ site, Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are three shorter (2.30 Å) and one longer (2.31 Å) Cu–S bond lengths. In the sixth Cu1+ site, Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.32 Å. In the seventh Cu1+ site, Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.32 Å. In the eighth Cu1+ site, Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.32 Å. In the ninth Cu1+ site, Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are three shorter (2.30 Å) and one longer (2.31 Å) Cu–S bond lengths. In the tenth Cu1+ site, Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.33 Å. In the eleventh Cu1+ site, Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are three shorter (2.30 Å) and one longer (2.31 Å) Cu–S bond lengths. In the twelfth Cu1+ site, Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.34 Å. There are eight inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.49 Å. In the second As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.46 Å. In the third As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.24–2.39 Å. In the fourth As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.24–2.42 Å. In the fifth As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.24–2.40 Å. In the sixth As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.44 Å. In the seventh As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.24–2.43 Å. In the eighth As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.46 Å. There are eighteen inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cu1+ and one As3+ atom to form corner-sharing SCu3As tetrahedra. In the second S2- site, S2- is bonded to three Cu1+ and one As3+ atom to form corner-sharing SCu3As tetrahedra. In the third S2- site, S2- is bonded to three Cu1+ and one As3+ atom to form corner-sharing SCu3As tetrahedra. In the fourth S2- site, S2- is bonded to three Cu1+ and one As3+ atom to form corner-sharing SCu3As tetrahedra. In the fifth S2- site, S2- is bonded to three Cu1+ and one As3+ atom to form corner-sharing SCu3As tetrahedra. In the sixth S2- site, S2- is bonded to three Cu1+ and one As3+ atom to form corner-sharing SCu3As tetrahedra. In the seventh S2- site, S2- is bonded to two Cu1+ and two As3+ atoms to form corner-sharing SCu2As2 tetrahedra. In the eighth S2- site, S2- is bonded to three Cu1+ and one As3+ atom to form corner-sharing SCu3As tetrahedra. In the ninth S2- site, S2- is bonded to two Cu1+ and two As3+ atoms to form corner-sharing SCu2As2 tetrahedra. In the tenth S2- site, S2- is bonded to three Cu1+ and one As3+ atom to form corner-sharing SCu3As tetrahedra. In the eleventh S2- site, S2- is bonded to three Cu1+ and one As3+ atom to form corner-sharing SCu3As tetrahedra. In the twelfth S2- site, S2- is bonded to three Cu1+ and one As3+ atom to form corner-sharing SCu3As tetrahedra. In the thirteenth S2- site, S2- is bonded to two Cu1+ and two As3+ atoms to form corner-sharing SCu2As2 tetrahedra. In the fourteenth S2- site, S2- is bonded to two Cu1+ and two As3+ atoms to form corner-sharing SCu2As2 tetrahedra. In the fifteenth S2- site, S2- is bonded to three Cu1+ and one As3+ atom to form corner-sharing SCu3As tetrahedra. In the sixteenth S2- site, S2- is bonded to three Cu1+ and one As3+ atom to form corner-sharing SCu3As tetrahedra. In the seventeenth S2- site, S2- is bonded to two Cu1+ and two As3+ atoms to form corner-sharing SCu2As2 tetrahedra. In the eighteenth S2- site, S2- is bonded to two Cu1+ and two As3+ atoms to form corner-sharing SCu2As2 tetrahedra.