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DOE OSTI · 1720664

Materials Data on GaAu(I4N)2 by Materials Project

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Abstract

AuI4GaI4N2 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight ammonia molecules, four AuI4 clusters, and four GaI4 clusters. In each AuI4 cluster, Au3+ is bonded in a square co-planar geometry to four I1- atoms. There are two shorter (2.66 Å) and two longer (2.67 Å) Au–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one Au3+ atom. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one Au3+ atom. In each GaI4 cluster, Ga3+ is bonded in a tetrahedral geometry to four I1- atoms. There are two shorter (2.58 Å) and two longer (2.60 Å) Ga–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Ga3+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Ga3+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Ga3+ atom.

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36 MATERIALS SCIENCEAu-Ga-I-Ncrystal structureGaAu(I4N)2

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2020-04-29. Materials Data on GaAu(I4N)2 by Materials Project. https://doi.org/10.17188/1720664

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