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DOE OSTI · 1704601

Materials Data on Te7IrBr7 by Materials Project

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Abstract

IrTe(TeBr)3Te3Br4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two iridium molecules, two tellurium molecules, two Te3Br4 clusters, and two TeBr clusters. In each Te3Br4 cluster, there are three inequivalent Te+0.57+ sites. In the first Te+0.57+ site, Te+0.57+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.34 Å. In the second Te+0.57+ site, Te+0.57+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.13 Å. In the third Te+0.57+ site, Te+0.57+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.66–2.94 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two Te+0.57+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Te+0.57+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Te+0.57+ atom. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Te+0.57+ atoms. In each TeBr cluster, there are three inequivalent Te+0.57+ sites. In the first Te+0.57+ site, Te+0.57+ is bonded in a distorted single-bond geometry to one Br1- atom. The Te–Br bond length is 3.07 Å. In the second Te+0.57+ site, Te+0.57+ is bonded in a distorted single-bond geometry to one Br1- atom. The Te–Br bond length is 3.01 Å. In the third Te+0.57+ site, Te+0.57+ is bonded in a T-shaped geometry to three Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.57–2.82 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two Te+0.57+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Te+0.57+ atom. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Te+0.57+ atoms.

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36 MATERIALS SCIENCEBr-Ir-Tecrystal structureTe7IrBr7

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2020-04-30. Materials Data on Te7IrBr7 by Materials Project. https://doi.org/10.17188/1704601

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36 MATERIALS SCIENCE↗