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DOE OSTI · 1751017

Materials Data on TcI4 by Materials Project

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Abstract

TcI4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four TcI4 ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Tc4+ sites. In the first Tc4+ site, Tc4+ is bonded to six I1- atoms to form edge-sharing TcI6 octahedra. There are a spread of Tc–I bond distances ranging from 2.63–2.85 Å. In the second Tc4+ site, Tc4+ is bonded to six I1- atoms to form edge-sharing TcI6 octahedra. There are a spread of Tc–I bond distances ranging from 2.64–2.86 Å. There are eight inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Tc4+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Tc4+ atom. In the third I1- site, I1- is bonded in a water-like geometry to two Tc4+ atoms. In the fourth I1- site, I1- is bonded in a water-like geometry to two Tc4+ atoms. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Tc4+ atom. In the sixth I1- site, I1- is bonded in a single-bond geometry to one Tc4+ atom. In the seventh I1- site, I1- is bonded in a water-like geometry to two Tc4+ atoms. In the eighth I1- site, I1- is bonded in a water-like geometry to two Tc4+ atoms.

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36 MATERIALS SCIENCEcrystal structureI-TcTcI4

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2020-04-30. Materials Data on TcI4 by Materials Project. https://doi.org/10.17188/1751017

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