Materials Data on Cu3AsS3 by Materials Project
Cu3AsS3 crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.30 Å. In the second Cu1+ site, Cu1+ is bonded in an L-shaped geometry to two equivalent S2- atoms. Both Cu–S bond lengths are 2.34 Å. As3+ is bonded in a distorted T-shaped geometry to three equivalent S2- atoms. All As–S bond lengths are 2.28 Å. S2- is bonded to three Cu1+ and one As3+ atom to form corner-sharing SCu3As tetrahedra.
36 MATERIALS SCIENCE↗