Materials Data on AlBiSCl4 by Materials Project

Abstract

AlBiSCl4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share corners with three equivalent BiS3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Al–Cl bond distances ranging from 2.13–2.20 Å. Bi3+ is bonded to three equivalent S2- and three Cl1- atoms to form BiS3Cl3 octahedra that share corners with three equivalent AlCl4 tetrahedra and edges with three equivalent BiS3Cl3 octahedra. There are a spread of Bi–S bond distances ranging from 2.68–2.73 Å. There are a spread of Bi–Cl bond distances ranging from 3.02–3.15 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. There are four 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. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Bi3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Bi3+ atom.