Materials Data on AlAs3S5Cl4 by Materials Project

Abstract

AlAs3S5Cl4 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two AlAs3S5Cl4 clusters. Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.15–2.17 Å. There are two inequivalent As+3.67+ sites. In the first As+3.67+ site, As+3.67+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.25–2.46 Å. In the second As+3.67+ site, As+3.67+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.27 Å) and one longer (2.34 Å) As–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two As+3.67+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent As+3.67+ and one S2- atom. The S–S bond length is 2.00 Å. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one As+3.67+, one S2-, and one Cl1- atom. The S–Cl bond length is 3.54 Å. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to two equivalent As+3.67+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one S2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom.