Materials Data on CuAs4S3Cl by Materials Project

Abstract

CuAs4S3Cl crystallizes in the orthorhombic Pbcm space group. The structure is one-dimensional and consists of two CuAs4S3Cl ribbons oriented in the (1, 0, 0) direction. Cu1+ is bonded to two equivalent S2- and two equivalent Cl1- atoms to form corner-sharing CuS2Cl2 tetrahedra. Both Cu–S bond lengths are 2.26 Å. Both Cu–Cl bond lengths are 2.40 Å. There are three inequivalent As+1.50+ sites. In the first As+1.50+ site, As+1.50+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.26 Å. In the second As+1.50+ site, As+1.50+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.28 Å. In the third As+1.50+ site, As+1.50+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.26 Å) and two longer (2.30 Å) As–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two As+1.50+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two As+1.50+ atoms. Cl1- is bonded in a water-like geometry to two equivalent Cu1+ atoms.