Materials Data on CuBiSCl2 by Materials Project

Abstract

CuBiSCl2 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cu1+ is bonded to two equivalent S2- and four equivalent Cl1- atoms to form a mixture of corner and edge-sharing CuS2Cl4 octahedra. The corner-sharing octahedral tilt angles are 42°. Both Cu–S bond lengths are 2.28 Å. All Cu–Cl bond lengths are 2.85 Å. Bi3+ is bonded in a 8-coordinate geometry to two equivalent S2- and six equivalent Cl1- atoms. Both Bi–S bond lengths are 2.72 Å. There are two shorter (2.75 Å) and four longer (3.23 Å) Bi–Cl bond lengths. S2- is bonded to two equivalent Cu1+ and two equivalent Bi3+ atoms to form distorted corner-sharing SCu2Bi2 tetrahedra. Cl1- is bonded in a 5-coordinate geometry to two equivalent Cu1+ and three equivalent Bi3+ atoms.