Materials Data on AlSeCl7 by Materials Project

Abstract

Al2SeCl11SeCl3 is Iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one SeCl3 cluster and one Al2SeCl11 ribbon oriented in the (1, 0, 0) direction. In the SeCl3 cluster, Se4+ is bonded in a 4-coordinate geometry to three Cl1- atoms. There are one shorter (2.16 Å) and two 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 the Al2SeCl11 ribbon, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.13–2.19 Å. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.13–2.19 Å. Se4+ is bonded in a distorted water-like geometry to two Cl1- atoms. There are one shorter (2.11 Å) and one longer (2.12 Å) Se–Cl bond lengths. There are eleven 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+ and one Cl1- atom. The Cl–Cl bond length is 3.82 Å. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ and one Cl1- atom. The Cl–Cl bond length is 3.62 Å. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Cl1- atom. The Cl–Cl bond length is 3.64 Å. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Cl1- atom. The Cl–Cl bond length is 3.90 Å. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ and one Cl1- atom. The Cl–Cl bond length is 3.32 Å. In the eighth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Cl1- atoms. The Cl–Cl bond length is 3.73 Å. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Cl1- atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ atom.