Materials Data on GaC2NCl4 by Materials Project

Abstract

GaC2NCl4 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four GaC2NCl4 clusters. Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.12–2.33 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.20 Å. In the second C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to one N3- and two equivalent Cl1- atoms. The C–N bond length is 1.36 Å. Both C–Cl bond lengths are 2.08 Å. N3- is bonded in a linear geometry to two C2+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to one Ga3+ and one C2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom.