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.