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DOE OSTI · 1202682

Materials Data on Si2NCl5 by Materials Project

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Abstract

Si2NCl5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Si2NCl5 clusters. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to two equivalent N3- and two Cl1- atoms to form SiN2Cl2 tetrahedra that share corners with two equivalent SiNCl3 tetrahedra and an edgeedge with one SiN2Cl2 tetrahedra. Both Si–N bond lengths are 1.75 Å. Both Si–Cl bond lengths are 2.03 Å. In the second Si4+ site, Si4+ is bonded to one N3- and three Cl1- atoms to form corner-sharing SiNCl3 tetrahedra. The Si–N bond length is 1.71 Å. All Si–Cl bond lengths are 2.04 Å. N3- is bonded in a distorted T-shaped geometry to three Si4+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom.

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36 MATERIALS SCIENCECl-N-Sicrystal structureSi2NCl5

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2020-07-15. Materials Data on Si2NCl5 by Materials Project. https://doi.org/10.17188/1202682

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36 MATERIALS SCIENCE↗