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DOE OSTI · 1276224

Materials Data on InGa2Cl7 by Materials Project

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Abstract

InGa2Cl7 is beta Np structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four InGa2Cl7 clusters. In1+ is bonded in a 1-coordinate geometry to one Cl1- atom. The In–Cl bond length is 3.18 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form corner-sharing GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.17–2.36 Å. In the second Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form corner-sharing GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.17–2.33 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two Ga3+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to 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 single-bond geometry to one Ga3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one In1+ and one Ga3+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom.

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36 MATERIALS SCIENCECl-Ga-Incrystal structureInGa2Cl7

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2020-04-29. Materials Data on InGa2Cl7 by Materials Project. https://doi.org/10.17188/1276224

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