Materials Data on KCu4S3 by Materials Project

Abstract

KCu4S3 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All K–S bond lengths are 3.37 Å. Cu+1.25+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.44 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a body-centered cubic geometry to eight equivalent Cu+1.25+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent K1+ and four equivalent Cu+1.25+ atoms.