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DOE OSTI · 1202702

Materials Data on Ga3Te3I by Materials Project

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Abstract

Ga3Te3I crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two Ga3Te3I ribbons oriented in the (1, 0, 0) direction. there are three inequivalent Ga+2.33+ sites. In the first Ga+2.33+ site, Ga+2.33+ is bonded to three Te2- and one I1- atom to form corner-sharing GaTe3I tetrahedra. There are one shorter (2.68 Å) and two longer (2.70 Å) Ga–Te bond lengths. The Ga–I bond length is 2.57 Å. In the second Ga+2.33+ site, Ga+2.33+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are one shorter (2.69 Å) and two longer (2.72 Å) Ga–Te bond lengths. In the third Ga+2.33+ site, Ga+2.33+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are one shorter (2.70 Å) and two longer (2.71 Å) Ga–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga+2.33+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga+2.33+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga+2.33+ atoms. I1- is bonded in a single-bond geometry to one Ga+2.33+ atom.

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36 MATERIALS SCIENCEcrystal structureGa-I-TeGa3Te3I

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2020-07-15. Materials Data on Ga3Te3I by Materials Project. https://doi.org/10.17188/1202702

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36 MATERIALS SCIENCE↗