Materials Data on Al2Cu2Bi2S3Cl8 by Materials Project

Abstract

Cu2Al2Bi2S3Cl8 crystallizes in the hexagonal P6_3/m space group. The structure is two-dimensional and consists of two Cu2Al2Bi2S3Cl8 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.28 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.28 Å. Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share corners with three equivalent BiS3Cl3 octahedra. The corner-sharing octahedral tilt angles are 67°. There are one shorter (2.10 Å) and three longer (2.17 Å) Al–Cl bond lengths. Bi3+ is bonded to three equivalent S2- and three equivalent Cl1- atoms to form BiS3Cl3 octahedra that share corners with three equivalent AlCl4 tetrahedra and a faceface with one BiS3Cl3 octahedra. All Bi–S bond lengths are 2.70 Å. All Bi–Cl bond lengths are 3.15 Å. S2- is bonded to two Cu1+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing SCu2Bi2 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Bi3+ atom.