Materials Data on KCuS3 by Materials Project
KCuS3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five S+0.67- atoms. There are four shorter (3.08 Å) and one longer (3.16 Å) K–S bond lengths. Cu1+ is bonded to six S+0.67- atoms to form a mixture of distorted edge and corner-sharing CuS6 octahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Cu–S bond distances ranging from 2.28–2.56 Å. There are three inequivalent S+0.67- sites. In the first S+0.67- site, S+0.67- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Cu1+ atoms. In the second S+0.67- site, S+0.67- is bonded in an L-shaped geometry to two equivalent Cu1+ atoms. In the third S+0.67- site, S+0.67- is bonded in a distorted trigonal planar geometry to one K1+ and two equivalent Cu1+ atoms.