Materials Data on AlSeCl7 by Materials Project

Abstract

AlCl4SeCl3 is Iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two AlCl4 clusters and two SeCl3 clusters. In each AlCl4 cluster, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.12–2.19 Å. 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+ atom. In one of the SeCl3 clusters, Se4+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are two shorter (2.17 Å) and one longer (2.18 Å) Se–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In one of the SeCl3 clusters, Se4+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. The Cl–Se bond length is 2.17 Å. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. The Cl–Se bond length is 2.18 Å. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. The Cl–Se bond length is 2.18 Å.