Materials Data on Al3Bi5Cl12 by Materials Project

Abstract

(Bi)5(AlCl4)3 is Iron carbide-derived structured and crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of eighteen AlCl4 clusters and six Bi clusters. In each AlCl4 cluster, Al is bonded in a tetrahedral geometry to four Cl atoms. There are two shorter (2.15 Å) and two longer (2.18 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 two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 2-coordinate geometry to two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.06 Å. In the second Bi site, Bi is bonded in a 6-coordinate geometry to three equivalent Bi atoms.