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DOE OSTI · 1317048

Materials Data on SiH6CI3N by Materials Project

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Abstract

CH3NH3SiI3 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of four methylammonium molecules; two triiodosilane molecules; and one SiI3 ribbon oriented in the (-1, 1, 0) direction. In the SiI3 ribbon, there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a distorted see-saw-like geometry to four I1- atoms. There are a spread of Si–I bond distances ranging from 2.62–3.18 Å. In the second Si4+ site, Si4+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Si–I bond distances ranging from 2.62–3.24 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Si4+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Si4+ atom. In the third I1- site, I1- is bonded in a distorted linear geometry to two Si4+ atoms. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Si4+ atom. In the fifth I1- site, I1- is bonded in a distorted linear geometry to two Si4+ atoms. In the sixth I1- site, I1- is bonded in a single-bond geometry to one Si4+ atom.

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36 MATERIALS SCIENCEC-H-I-N-Sicrystal structureSiH6CI3N

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2020-05-02. Materials Data on SiH6CI3N by Materials Project. https://doi.org/10.17188/1317048

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36 MATERIALS SCIENCE↗