Materials Data on Cu4S3N by Materials Project

Abstract

Cu4NS3 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cu+2.25+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are two shorter (2.25 Å) and two longer (2.47 Å) Cu–S bond lengths. N3- is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All N–S bond lengths are 3.33 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a body-centered cubic geometry to eight equivalent Cu+2.25+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Cu+2.25+ and four equivalent N3- atoms.