Materials Data on Ga3Bi5Cl12 by Materials Project

Abstract

(Bi)3Ga3(BiCl6)2 is Iron carbide-derived structured and crystallizes in the trigonal R3c space group. The structure is two-dimensional and consists of eighteen bismuth molecules and six Ga3(BiCl6)2 sheets oriented in the (0, 0, 1) direction. In each Ga3(BiCl6)2 sheet, Ga+2.33+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.20–2.22 Å. There are two inequivalent Bi1+ sites. In the first Bi1+ site, Bi1+ is bonded in a 3-coordinate geometry to three equivalent Cl1- atoms. All Bi–Cl bond lengths are 3.40 Å. In the second Bi1+ site, Bi1+ is bonded in a 3-coordinate geometry to three equivalent Cl1- atoms. All Bi–Cl bond lengths are 3.44 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.33+ and one Bi1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.33+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.33+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.33+ and one Bi1+ atom.