Materials Data on Cu7PS6 by Materials Project
Cu7PS6 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with two equivalent PS4 tetrahedra and corners with six equivalent CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.30–2.52 Å. In the second Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.26–2.31 Å. In the third Cu1+ site, Cu1+ is bonded in a linear geometry to two S2- atoms. There are one shorter (2.15 Å) and one longer (2.19 Å) Cu–S bond lengths. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with six equivalent CuS4 trigonal pyramids. There are three shorter (2.07 Å) and one longer (2.08 Å) P–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Cu1+ and one P5+ atom to form corner-sharing SCu3P tetrahedra. In the second S2- site, S2- is bonded to three Cu1+ and one P5+ atom to form corner-sharing SCu3P tetrahedra. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Cu1+ atoms. In the fourth S2- site, S2- is bonded in a 7-coordinate geometry to seven Cu1+ atoms.