Materials Data on Cu8Ge5C4(S2N)8 by Materials Project

Abstract

Cu8Ge5S16(CN2)4 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional and consists of eight cyanamide molecules and one Cu8Ge5S16 framework. In the Cu8Ge5S16 framework, Cu+1.50+ is bonded in a trigonal planar geometry to three S2- atoms. All Cu–S bond lengths are 2.23 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form edge-sharing GeS4 tetrahedra. There are two shorter (2.25 Å) and two longer (2.26 Å) Ge–S bond lengths. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form edge-sharing GeS4 tetrahedra. All Ge–S bond lengths are 2.26 Å. In the third Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Ge–S bond lengths are 2.26 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu+1.50+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu+1.50+ and one Ge4+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to two equivalent Ge4+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu+1.50+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in an L-shaped geometry to two equivalent Ge4+ atoms.