Materials Data on Cu4Sn15S32 by Materials Project
Cu4Sn15S32 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 tetrahedra that share corners with nine SnS6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are three shorter (2.27 Å) and one longer (2.67 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with ten SnS6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Cu–S bond distances ranging from 2.28–2.44 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with eleven SnS6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Cu–S bond distances ranging from 2.27–2.41 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve SnS6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are one shorter (2.31 Å) and three longer (2.33 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 twelve SnS6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. All Cu–S bond lengths are 2.32 Å. In the sixth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve SnS6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are one shorter (2.32 Å) and three longer (2.33 Å) Cu–S bond lengths. In the seventh Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve SnS6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Cu–S bond distances ranging from 2.34–2.36 Å. There are twenty-two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three CuS4 tetrahedra and edges with five SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.58–2.66 Å. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three CuS4 tetrahedra and edges with five SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.58–2.66 Å. In the third Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three CuS4 tetrahedra and edges with four SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.52–2.66 Å. In the fourth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent CuS4 tetrahedra and edges with five SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.57–2.68 Å. In the fifth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three CuS4 tetrahedra and edges with six SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.58–2.66 Å. In the sixth Sn4+ site, Sn4+ is bonded to six S2- atoms to form distorted SnS6 octahedra that share corners with three equivalent CuS4 tetrahedra and edges with five SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.43–2.83 Å. In the seventh Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three CuS4 tetrahedra and edges with six SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.57–2.65 Å. In the eighth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three CuS4 tetrahedra and edges with six SnS6 octahedra. There are three shorter (2.59 Å) and three longer (2.65 Å) Sn–S bond lengths. In the ninth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three CuS4 tetrahedra and edges with six SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.59–2.65 Å. In the tenth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent CuS4 tetrahedra and edges with six SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.55–2.67 Å. In the eleventh Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent CuS4 tetrahedra and edges with six SnS6 octahedra. There are three shorter (2.59 Å) and three longer (2.65 Å) Sn–S bond lengths. In the twelfth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent CuS4 tetrahedra and edges with six SnS6 octahedra. There are three shorter (2.59 Å) and three longer (2.65 Å) Sn–S bond lengths. In the thirteenth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent CuS4 tetrahedra and edges with six SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.59–2.65 Å. In the fourteenth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three CuS4 tetrahedra and edges with six SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.59–2.65 Å. In the fifteenth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent CuS4 tetrahedra and edges with six SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.59–2.65 Å. In the sixteenth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three CuS4 tetrahedra and edges with six SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.59–2.65 Å. In the seventeenth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three CuS4 tetrahedra and edges with six SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.55–2.66 Å. In the eighteenth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent CuS4 tetrahedra and edges with six SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.59–2.64 Å. In the nineteenth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three CuS4 tetrahedra and edges with six SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.55–2.66 Å. In the twentieth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three CuS4 tetrahedra and edges with five SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.47–2.75 Å. In the twenty-first Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three CuS4 tetrahedra and edges with five SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.48–2.75 Å. In the twenty-second Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent CuS4 tetrahedra and edges with six SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.54–2.68 Å. There are forty-eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Sn4+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Sn4+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the fifth S2- site, S2- is bonded in a distorted tetrahedral geometry to one Cu1+ and three Sn4+ atoms. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the seventh S2- site, S2- is bonded in an L-shaped geometry to two equivalent Sn4+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three Sn4+ atoms. In the ninth S2- site, S2- is bonded in an L-shaped geometry to two Sn4+ atoms. In the tenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two Sn4+ atoms. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the twelfth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two equivalent Sn4+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the fourteenth S2- site, S2- is bonded in a distorted trigonal planar geometry to one Cu1+ and two Sn4+ atoms. In the fifteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the sixteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the seventeenth S2- site, S2- is bonded in a distorted trigonal planar geometry to one Cu1+ and two equivalent Sn4+ atoms. In the eighteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the nineteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Sn4+ atoms. In the twentieth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the twenty-first S2- site, S2- is bonded in an L-shaped geometry to two equivalent Sn4+ atoms. In the twenty-second S2- site, S2- is bonded in an L-shaped geometry to two Sn4+ atoms. In the twenty-third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the twenty-fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the twenty-fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the twenty-sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the twenty-seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the twenty-eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the twenty-ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the thirtieth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the thirty-first S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the thirty-second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the thirty-third S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the thirty-fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the thirty-fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. The S–Cu bond length is 2.32 Å. In the thirty-sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the thirty-seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the thirty-eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. The S–Cu bond length is 2.31 Å. In the thirty-ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the fortieth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the forty-first S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the forty-second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. The S–Cu bond length is 2.32 Å. In the forty-third S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the forty-fourth S2- site, S2- is bonded in a distorted
- 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:
- 1284158
- Report Number(s):
- mp-685340
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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