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DOE OSTI · 1723695

Materials Data on Cd(GaCl4)2 by Materials Project

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Abstract

Cd(GaCl4)2 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of one Cd(GaCl4)2 sheet oriented in the (0, 1, 0) direction. Cd2+ is bonded to six Cl1- atoms to form CdCl6 octahedra that share corners with two GaCl4 tetrahedra and edges with two GaCl4 tetrahedra. There are a spread of Cd–Cl bond distances ranging from 2.65–2.75 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form GaCl4 tetrahedra that share a cornercorner with one CdCl6 octahedra and an edgeedge with one CdCl6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ga–Cl bond distances ranging from 2.14–2.26 Å. In the second Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form GaCl4 tetrahedra that share a cornercorner with one CdCl6 octahedra and an edgeedge with one CdCl6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ga–Cl bond distances ranging from 2.14–2.26 Å. There are eight 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 Cd2+ and one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the fourth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Cd2+ and one Ga3+ atom. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Cd2+ and one Ga3+ atom. In the sixth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Cd2+ and one Ga3+ atom. In the seventh Cl1- site, Cl1- is bonded in an L-shaped geometry to one Cd2+ and one Ga3+ atom. In the eighth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Cd2+ and one Ga3+ atom.

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36 MATERIALS SCIENCECd(GaCl4)2Cd-Cl-Gacrystal structure

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2020-04-30. Materials Data on Cd(GaCl4)2 by Materials Project. https://doi.org/10.17188/1723695

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