Materials Data on Cu6BiS6 by Materials Project
Cu6BiS6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.22 Å) and one longer (2.24 Å) Cu–S bond lengths. In the second Cu+1.50+ site, Cu+1.50+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.46 Å. In the third Cu+1.50+ site, Cu+1.50+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent BiS6 octahedra and corners with six equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Cu–S bond distances ranging from 2.30–2.35 Å. In the fourth Cu+1.50+ site, Cu+1.50+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.17 Å) and two longer (2.31 Å) Cu–S bond lengths. In the fifth Cu+1.50+ site, Cu+1.50+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.50 Å. In the sixth Cu+1.50+ site, Cu+1.50+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.19–2.22 Å. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three equivalent CuS4 tetrahedra and edges with six equivalent BiS6 octahedra. There are a spread of Bi–S bond distances ranging from 2.75–2.84 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Cu+1.50+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu+1.50+ and three equivalent Bi3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu+1.50+ and three equivalent Bi3+ atoms. In the fourth S2- site, S2- is bonded to four Cu+1.50+ atoms to form corner-sharing SCu4 tetrahedra. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to six Cu+1.50+ atoms. In the sixth S2- site, S2- is bonded to five Cu+1.50+ atoms to form distorted corner-sharing SCu5 trigonal bipyramids.