Materials Data on AlAs3(SeCl)4 by Materials Project

Abstract

AlAs3(SeCl)4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight AlAs3(SeCl)4 clusters. Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.15–2.19 Å. There are three inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.34 Å) and one longer (2.56 Å) As–Se bond lengths. In the second As3+ site, As3+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.34 Å) and one longer (2.56 Å) As–Se bond lengths. In the third As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.41 Å) and one longer (2.44 Å) As–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one As3+, one Se2-, and one Cl1- atom. The Se–Se bond length is 2.34 Å. The Se–Cl bond length is 3.64 Å. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two As3+ and one Se2- atom. In the third Se2- site, Se2- is bonded in a water-like geometry to two As3+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted water-like geometry to two As3+ 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 single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Se2- atom.