Materials Data on Ga(BiCl)4 by Materials Project

Abstract

(Bi)4GaCl4 crystallizes in the hexagonal P6_3 space group. The structure is zero-dimensional and consists of six Bi clusters and twelve GaCl4 clusters. 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 3.09–3.19 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 (3.18 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 3.10–3.18 Å. In the fourth 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 fifth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. The Bi–Bi bond length is 3.09 Å. In the sixth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are one shorter (3.09 Å) and one longer (3.17 Å) Bi–Bi bond lengths. In the seventh Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. In the eighth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. In each GaCl4 cluster, Ga is bonded in a tetrahedral geometry to four Cl atoms. There are one shorter (2.20 Å) and three longer (2.22 Å) Ga–Cl bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Ga atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Ga atom.