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DOE OSTI · 1204001

Materials Data on GaTeI7 by Materials Project

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Abstract

GaTeI7 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of two GaTeI7 ribbons oriented in the (0, 1, 0) direction. Ga3+ is bonded to four I1- atoms to form GaI4 tetrahedra that share a cornercorner with one TeI6 octahedra and an edgeedge with one TeI6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ga–I bond distances ranging from 2.57–2.61 Å. Te4+ is bonded to six I1- atoms to form distorted TeI6 octahedra that share a cornercorner with one GaI4 tetrahedra and an edgeedge with one GaI4 tetrahedra. There are a spread of Te–I bond distances ranging from 2.77–3.67 Å. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one Ga3+ and one Te4+ 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 distorted L-shaped geometry to one Ga3+ and one Te4+ atom. In the fourth I1- site, I1- is bonded in a distorted L-shaped geometry to one Ga3+ and one Te4+ atom. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the seventh I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom.

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36 MATERIALS SCIENCEcrystal structureGa-I-TeGaTeI7

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2020-07-23. Materials Data on GaTeI7 by Materials Project. https://doi.org/10.17188/1204001

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