Materials Data on Al(BiCl)4 by Materials Project

Abstract

(Bi)4AlCl4 crystallizes in the hexagonal P6_3 space group. The structure is zero-dimensional and consists of twelve AlCl4 clusters and six Bi clusters. In each AlCl4 cluster, Al is bonded in a tetrahedral geometry to four Cl atoms. There are three shorter (2.16 Å) and one longer (2.17 Å) Al–Cl bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Al atom. In each Bi cluster, there are eight inequivalent Bi sites. In the first Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.09–3.18 Å. In the second Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are one shorter (3.10 Å) and two longer (3.19 Å) Bi–Bi bond lengths. In the third Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.09–3.18 Å. In the fourth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are one shorter (3.08 Å) and one longer (3.10 Å) Bi–Bi bond lengths. In the fifth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. The Bi–Bi bond length is 3.08 Å. In the sixth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. Both Bi–Bi bond lengths are 3.19 Å. In the seventh Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. The Bi–Bi bond length is 3.08 Å. In the eighth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms.