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DOE OSTI2020

Materials Data on Ga2CuCl8 by Materials Project

Cu(GaCl4)2 is Hg_xSn structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Cu(GaCl4)2 clusters. Cu2+ is bonded in a distorted square co-planar geometry to four Cl1- atoms. All Cu–Cl bond lengths are 2.31 Å. Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.13–2.29 Å. There are four 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 Cu2+ and one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to one Cu2+ and one Ga3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on GaCuCl4 by Materials Project

CuGaCl4 crystallizes in the tetragonal P-42c space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Cl1- atoms to form CuCl4 tetrahedra that share corners with four equivalent GaCl4 tetrahedra. All Cu–Cl bond lengths are 2.34 Å. Ga3+ is bonded to four equivalent Cl1- atoms to form GaCl4 tetrahedra that share corners with four equivalent CuCl4 tetrahedra. All Ga–Cl bond lengths are 2.22 Å. Cl1- is bonded in a water-like geometry to one Cu1+ and one Ga3+ atom.

36 MATERIALS SCIENCE↗