Materials Data on Cu39S20 by Materials Project

Dataset · Wed Apr 29 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1284105· OSTI ID:1284105

The Materials Project

Cu39S20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-nine inequivalent Cu+1.03+ sites. In the first Cu+1.03+ site, Cu+1.03+ is bonded to one Cu+1.03+ and four S2- atoms to form distorted CuCuS4 tetrahedra that share corners with six CuCu2S4 tetrahedra, edges with two CuCu2S4 tetrahedra, and a faceface with one CuS6 octahedra. The Cu–Cu bond length is 2.45 Å. There are a spread of Cu–S bond distances ranging from 2.31–2.48 Å. In the second Cu+1.03+ site, Cu+1.03+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.30 Å) and two longer (2.36 Å) Cu–S bond lengths. In the third Cu+1.03+ site, Cu+1.03+ is bonded to two Cu+1.03+ and four S2- atoms to form distorted CuCu2S4 tetrahedra that share a cornercorner with one CuS6 octahedra, corners with two CuCuS4 tetrahedra, and edges with five CuCu2S4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are one shorter (2.49 Å) and one longer (2.50 Å) Cu–Cu bond lengths. There are a spread of Cu–S bond distances ranging from 2.36–2.48 Å. In the fourth Cu+1.03+ site, Cu+1.03+ is bonded in a 6-coordinate geometry to four Cu+1.03+ and six S2- atoms. There are two shorter (2.52 Å) and one longer (2.53 Å) Cu–Cu bond lengths. There are a spread of Cu–S bond distances ranging from 2.60–2.93 Å. In the fifth Cu+1.03+ site, Cu+1.03+ is bonded to two Cu+1.03+ and four S2- atoms to form distorted CuCu2S4 tetrahedra that share a cornercorner with one CuS6 octahedra, corners with three CuCuS4 tetrahedra, and edges with five CuCuS4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. The Cu–Cu bond length is 2.46 Å. There are a spread of Cu–S bond distances ranging from 2.36–2.50 Å. In the sixth Cu+1.03+ site, Cu+1.03+ is bonded to two Cu+1.03+ and four S2- atoms to form distorted CuCu2S4 tetrahedra that share a cornercorner with one CuS6 octahedra, corners with two CuCuS4 tetrahedra, and edges with six CuCu2S4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. The Cu–Cu bond length is 2.50 Å. There are a spread of Cu–S bond distances ranging from 2.37–2.48 Å. In the seventh Cu+1.03+ site, Cu+1.03+ is bonded in a 6-coordinate geometry to four Cu+1.03+ and six S2- atoms. There are one shorter (2.54 Å) and one longer (2.56 Å) Cu–Cu bond lengths. There are a spread of Cu–S bond distances ranging from 2.64–2.89 Å. In the eighth Cu+1.03+ site, Cu+1.03+ is bonded in a 3-coordinate geometry to five S2- atoms. There are a spread of Cu–S bond distances ranging from 2.40–3.07 Å. In the ninth Cu+1.03+ site, Cu+1.03+ is bonded in a 4-coordinate geometry to one Cu+1.03+ and four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.28–2.51 Å. In the tenth Cu+1.03+ site, Cu+1.03+ is bonded to one Cu+1.03+ and four S2- atoms to form distorted CuCuS4 tetrahedra that share corners with five CuCuS4 tetrahedra, edges with two CuCu2S4 tetrahedra, and a faceface with one CuS6 octahedra. The Cu–Cu bond length is 2.45 Å. There are a spread of Cu–S bond distances ranging from 2.30–2.49 Å. In the eleventh Cu+1.03+ site, Cu+1.03+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.38–3.05 Å. In the twelfth Cu+1.03+ site, Cu+1.03+ is bonded in a 1-coordinate geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.39–2.67 Å. In the thirteenth Cu+1.03+ site, Cu+1.03+ is bonded to two Cu+1.03+ and four S2- atoms to form distorted CuCu2S4 tetrahedra that share corners with two CuCu2S4 tetrahedra and edges with six CuCuS4 tetrahedra. There are one shorter (2.46 Å) and one longer (2.51 Å) Cu–Cu bond lengths. There are a spread of Cu–S bond distances ranging from 2.28–2.54 Å. In the fourteenth Cu+1.03+ site, Cu+1.03+ is bonded in a 4-coordinate geometry to one Cu+1.03+ and four S2- atoms. The Cu–Cu bond length is 2.56 Å. There are a spread of Cu–S bond distances ranging from 2.29–2.55 Å. In the fifteenth Cu+1.03+ site, Cu+1.03+ is bonded in a 5-coordinate geometry to four Cu+1.03+ and six S2- atoms. There are one shorter (2.45 Å) and one longer (2.57 Å) Cu–Cu bond lengths. There are a spread of Cu–S bond distances ranging from 2.61–2.97 Å. In the sixteenth Cu+1.03+ site, Cu+1.03+ is bonded in a 2-coordinate geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.35–2.69 Å. In the seventeenth Cu+1.03+ site, Cu+1.03+ is bonded to one Cu+1.03+ and four S2- atoms to form distorted CuCuS4 tetrahedra that share corners with five CuCuS4 tetrahedra, edges with three CuCuS4 tetrahedra, and a faceface with one CuS6 octahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.46 Å. In the eighteenth Cu+1.03+ site, Cu+1.03+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.30 Å) and two longer (2.36 Å) Cu–S bond lengths. In the nineteenth Cu+1.03+ site, Cu+1.03+ is bonded to six S2- atoms to form distorted CuS6 octahedra that share corners with five CuCu2S4 tetrahedra and faces with four CuCuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.62–2.85 Å. In the twentieth Cu+1.03+ site, Cu+1.03+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.45–2.91 Å. In the twenty-first Cu+1.03+ site, Cu+1.03+ is bonded to one Cu+1.03+ and four S2- atoms to form distorted CuCuS4 tetrahedra that share corners with six CuCuS4 tetrahedra, edges with two CuCu2S4 tetrahedra, and a faceface with one CuS6 octahedra. The Cu–Cu bond length is 2.44 Å. There are a spread of Cu–S bond distances ranging from 2.31–2.47 Å. In the twenty-second Cu+1.03+ site, Cu+1.03+ is bonded to two Cu+1.03+ and four S2- atoms to form a mixture of distorted corner and edge-sharing CuCu2S4 tetrahedra. There are one shorter (2.44 Å) and one longer (2.52 Å) Cu–Cu bond lengths. There are a spread of Cu–S bond distances ranging from 2.29–2.54 Å. In the twenty-third Cu+1.03+ site, Cu+1.03+ is bonded in a 5-coordinate geometry to four Cu+1.03+ and six S2- atoms. The Cu–Cu bond length is 2.53 Å. There are a spread of Cu–S bond distances ranging from 2.62–2.96 Å. In the twenty-fourth Cu+1.03+ site, Cu+1.03+ is bonded in a 10-coordinate geometry to four Cu+1.03+ and six S2- atoms. There are one shorter (2.44 Å) and one longer (2.46 Å) Cu–Cu bond lengths. There are a spread of Cu–S bond distances ranging from 2.66–2.83 Å. In the twenty-fifth Cu+1.03+ site, Cu+1.03+ is bonded to two Cu+1.03+ and four S2- atoms to form distorted CuCu2S4 tetrahedra that share corners with three CuCuS4 tetrahedra and edges with five CuCu2S4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.55 Å. In the twenty-sixth Cu+1.03+ site, Cu+1.03+ is bonded to two Cu+1.03+ and four S2- atoms to form distorted CuCu2S4 tetrahedra that share corners with two CuCu2S4 tetrahedra and edges with five CuCuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.55 Å. In the twenty-seventh Cu+1.03+ site, Cu+1.03+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.38–3.12 Å. In the twenty-eighth Cu+1.03+ site, Cu+1.03+ is bonded in a 3-coordinate geometry to two Cu+1.03+ and five S2- atoms. There are one shorter (2.41 Å) and one longer (2.43 Å) Cu–Cu bond lengths. There are a spread of Cu–S bond distances ranging from 2.43–2.99 Å. In the twenty-ninth Cu+1.03+ site, Cu+1.03+ is bonded in a 4-coordinate geometry to two Cu+1.03+ and four S2- atoms. The Cu–Cu bond length is 2.56 Å. There are a spread of Cu–S bond distances ranging from 2.28–2.51 Å. In the thirtieth Cu+1.03+ site, Cu+1.03+ is bonded in a distorted trigonal planar geometry to one Cu+1.03+ and three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.31–2.37 Å. In the thirty-first Cu+1.03+ site, Cu+1.03+ is bonded in a 3-coordinate geometry to four Cu+1.03+ and six S2- atoms. The Cu–Cu bond length is 2.48 Å. There are a spread of Cu–S bond distances ranging from 2.58–2.91 Å. In the thirty-second Cu+1.03+ site, Cu+1.03+ is bonded in a 2-coordinate geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.32–2.70 Å. In the thirty-third Cu+1.03+ site, Cu+1.03+ is bonded to two Cu+1.03+ and four S2- atoms to form distorted CuCu2S4 tetrahedra that share a cornercorner with one CuS6 octahedra, corners with three CuCuS4 tetrahedra, and edges with five CuCu2S4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cu–S bond distances ranging from 2.37–2.50 Å. In the thirty-fourth Cu+1.03+ site, Cu+1.03+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.37–3.01 Å. In the thirty-fifth Cu+1.03+ site, Cu+1.03+ is bonded to one Cu+1.03+ and four S2- atoms to form distorted CuCuS4 tetrahedra that share a cornercorner with one CuS6 octahedra, corners with six CuCuS4 tetrahedra, and edges with three CuCuS4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cu–S bond distances ranging from 2.30–2.53 Å. In the thirty-sixth Cu+1.03+ site, Cu+1.03+ is bonded in a 1-coordinate geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.36–2.68 Å. In the thirty-seventh Cu+1.03+ site, Cu+1.03+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.30–2.36 Å. In the thirty-eighth Cu+1.03+ site, Cu+1.03+ is bonded in a 3-coordinate geometry to five S2- atoms. There are a spread of Cu–S bond distances ranging from 2.39–3.11 Å. In the thirty-ninth Cu+1.03+ site, Cu+1.03+ is bonded in a 2-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.39–3.07 Å. There are twenty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to eight Cu+1.03+ atoms. In the second S2- site, S2- is bonded in a 9-coordinate geometry to nine Cu+1.03+ atoms. In the third S2- site, S2- is bonded in a 9-coordinate geometry to nine Cu+1.03+ atoms. In the fourth S2- site, S2- is bonded in a 8-coordinate geometry to eight Cu+1.03+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to seven Cu+1.03+ atoms. In the sixth S2- site, S2- is bonded in a 9-coordinate geometry to nine Cu+1.03+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to ten Cu+1.03+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to six Cu+1.03+ atoms. In the ninth S2- site, S2- is bonded in a 8-coordinate geometry to eight Cu+1.03+ atoms. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to six Cu+1.03+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to ten Cu+1.03+ atoms. In the twelfth S2- site, S2- is bonded in a 9-coordinate geometry to nine Cu+1.03+ atoms. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to seven Cu+1.03+ atoms. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to six Cu+1.03+ atoms. In the fifteenth S2- site, S2- is bonded in a 9-coordinate geometry to nine Cu+1.03+ atoms. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to seven Cu+1.03+ atoms. In the seventeenth S2- site, S2- is bonded in a 9-coordinate geometry to nine Cu+1.03+ atoms. In the eighteenth S2- site, S2- is bonded in a 9-coordinate geometry to nine Cu+1.03+ atoms. In the nineteenth S2- site, S2- is bonded in a 10-coordinate geometry to ten Cu+1.03+ atoms. In the twentieth S2- site, S2- is bonded in a 9-coordinate geometry to nine Cu+1.03+ atoms.

• Research Organization: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Contributing Organization: MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231; EDCBEE
• OSTI ID: 1284105
• Report Number(s): mp-685126
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
Cu39S20
Cu-S