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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cu8SiS6 by Materials Project

Cu8SiS6 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.27–2.51 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 tetrahedra that share corners with two equivalent SiS4 tetrahedra and corners with six equivalent CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.32–2.42 Å. In the third Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.23–3.06 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with two equivalent SiS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, a cornercorner with one CuS4 trigonal pyramid, and an edgeedge with one CuS4 trigonal pyramid. There are a spread of Cu–S bond distances ranging from 2.31–2.59 Å. In the fifth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.30–2.37 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and corners with four equivalent CuS4 trigonal pyramids. There are a spread of Si–S bond distances ranging from 2.11–2.14 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to eight Cu1+ atoms. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three Cu1+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Cu1+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Cu1+ and one Si4+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to five Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu5Si2S7 by Materials Project

Cu5Si2S7 is Enargite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are five inequivalent Cu+1.20+ sites. In the first Cu+1.20+ site, Cu+1.20+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with five SiS4 tetrahedra and corners with seven CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.36 Å. In the second Cu+1.20+ site, Cu+1.20+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four SiS4 tetrahedra and corners with eight CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.34 Å. In the third Cu+1.20+ site, Cu+1.20+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four SiS4 tetrahedra and corners with eight CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.30 Å. In the fourth Cu+1.20+ site, Cu+1.20+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with five SiS4 tetrahedra and corners with seven CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.26–2.39 Å. In the fifth Cu+1.20+ site, Cu+1.20+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four SiS4 tetrahedra and corners with eight CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.31 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one SiS4 tetrahedra and corners with eleven CuS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.13–2.25 Å. In the second Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one SiS4 tetrahedra and corners with eleven CuS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.13–2.23 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cu+1.20+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra. In the second S2- site, S2- is bonded to three Cu+1.20+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra. In the third S2- site, S2- is bonded to two Cu+1.20+ and two Si4+ atoms to form corner-sharing SCu2Si2 tetrahedra. In the fourth S2- site, S2- is bonded to three Cu+1.20+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra. In the fifth S2- site, S2- is bonded to three Cu+1.20+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra. In the sixth S2- site, S2- is bonded to three Cu+1.20+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra. In the seventh S2- site, S2- is bonded to three Cu+1.20+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2SiS3 by Materials Project

Cu2SiS3 is Enargite-like structured and crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent SiS4 tetrahedra and corners with eight CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.21–2.29 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent CuS4 tetrahedra and corners with six equivalent SiS4 tetrahedra. There are one shorter (2.24 Å) and three longer (2.41 Å) Cu–S bond lengths. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with three equivalent SiS4 tetrahedra and corners with nine CuS4 tetrahedra. There are one shorter (2.06 Å) and three longer (2.26 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two Cu1+ and two equivalent Si4+ atoms to form corner-sharing SCu2Si2 tetrahedra. In the second S2- site, S2- is bonded to three equivalent Cu1+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra. In the third S2- site, S2- is bonded to four Cu1+ atoms to form corner-sharing SCu4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2SiS3 by Materials Project

Cu2SiS3 is Enargite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with five equivalent SiS4 tetrahedra and corners with seven equivalent CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.33 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with two equivalent SiS4 tetrahedra and corners with ten equivalent CuS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.11–2.27 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Cu1+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra. In the second S2- site, S2- is bonded to two equivalent Cu1+ and two equivalent Si4+ atoms to form corner-sharing SCu2Si2 tetrahedra.

36 MATERIALS SCIENCE↗