DOE OSTI2020
Ba6Cu34S27 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.17–3.76 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.18–3.54 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.15–3.41 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.16–3.40 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.17–3.73 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.17–3.46 Å. There are thirty-four inequivalent Cu+1.24+ sites. In the first Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.25–2.93 Å. In the second Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.24–2.81 Å. In the third Cu+1.24+ site, Cu+1.24+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.26–2.38 Å. In the fourth Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.33–2.43 Å. In the fifth Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.31–2.46 Å. In the sixth Cu+1.24+ site, Cu+1.24+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.26–2.36 Å. In the seventh Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.31–2.39 Å. In the eighth Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–2.97 Å. In the ninth Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.33–2.43 Å. In the tenth Cu+1.24+ site, Cu+1.24+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.38 Å. In the eleventh Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.26–3.02 Å. In the twelfth Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.27–2.54 Å. In the thirteenth Cu+1.24+ site, Cu+1.24+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.27–2.95 Å. In the fourteenth Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.47 Å. In the fifteenth Cu+1.24+ site, Cu+1.24+ is bonded in a distorted trigonal planar geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–3.00 Å. In the sixteenth Cu+1.24+ site, Cu+1.24+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.87 Å. In the seventeenth Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.39 Å. In the eighteenth Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.39 Å. In the nineteenth Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.25–2.88 Å. In the twentieth Cu+1.24+ site, Cu+1.24+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.29–2.93 Å. In the twenty-first Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.51 Å. In the twenty-second Cu+1.24+ site, Cu+1.24+ is bonded in a distorted trigonal planar geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–3.02 Å. In the twenty-third Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.26–2.54 Å. In the twenty-fourth Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–3.04 Å. In the twenty-fifth Cu+1.24+ site, Cu+1.24+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.38 Å. In the twenty-sixth Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.45 Å. In the twenty-seventh Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.96 Å. In the twenty-eighth Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.39 Å. In the twenty-ninth Cu+1.24+ site, Cu+1.24+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.26–2.37 Å. In the thirtieth Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.31–2.46 Å. In the thirty-first Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.41 Å. In the thirty-second Cu+1.24+ site, Cu+1.24+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.26–2.37 Å. In the thirty-third Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.24–2.82 Å. In the thirty-fourth Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.25–2.93 Å. There are twenty-seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and six Cu+1.24+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and six Cu+1.24+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and six Cu+1.24+ atoms. In the fourth S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and six Cu+1.24+ atoms. In the fifth S2- site, S2- is bonded in a 8-coordinate geometry to two Ba2+ and six Cu+1.24+ atoms. In the sixth S2- site, S2- is bonded in a 7-coordinate geometry to three Ba2+ and four Cu+1.24+ atoms. In the seventh S2- site, S2- is bonded in a 7-coordinate geometry to two Ba2+ and five Cu+1.24+ atoms. In the eighth S2- site, S2- is bonded in a 7-coordinate geometry to three Ba2+ and four Cu+1.24+ atoms. In the ninth S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and six Cu+1.24+ atoms. In the tenth S2- site, S2- is bonded in a distorted octahedral geometry to three Ba2+ and three Cu+1.24+ atoms. In the eleventh S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and six Cu+1.24+ atoms. In the twelfth S2- site, S2- is bonded in a 7-coordinate geometry to two Ba2+ and five Cu+1.24+ atoms. In the thirteenth S2- site, S2- is bonded in a 2-coordinate geometry to three Ba2+ and two Cu+1.24+ atoms. In the fourteenth S2- site, S2- is bonded in a distorted water-like geometry to three Ba2+, two Cu+1.24+, and one S2- atom. The S–S bond length is 2.16 Å. In the fifteenth S2- site, S2- is bonded in a 7-coordinate geometry to two Ba2+ and five Cu+1.24+ atoms. In the sixteenth S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one S2- atom. In the seventeenth S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and six Cu+1.24+ atoms. In the eighteenth S2- site, S2- is bonded in a distorted octahedral geometry to three Ba2+ and three Cu+1.24+ atoms. In the nineteenth S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and six Cu+1.24+ atoms. In the twentieth S2- site, S2- is bonded in a 7-coordinate geometry to three Ba2+ and four Cu+1.24+ atoms. In the twenty-first S2- site, S2- is bonded in a 7-coordinate geometry to two Ba2+ and five Cu+1.24+ atoms. In the twenty-second S2- site, S2- is bonded in a 7-coordinate geometry to three Ba2+ and four Cu+1.24+ atoms. In the twenty-third S2- site, S2- is bonded in a 8-coordinate geometry to two Ba2+ and six Cu+1.24+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and six Cu+1.24+ atoms. In the twenty-fifth S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and six Cu+1.24+ atoms. In the twenty-sixth S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and six Cu+1.24+ atoms. In the twenty-seventh S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and six Cu+1.24+ atoms.