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Title: Materials Data on Si3NCl9 by Materials Project

Abstract

(Si3NCl8)2Cl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one chlorine molecule and one Si3NCl8 cluster. In the Si3NCl8 cluster, there are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to one N3- and three Cl1- atoms to form distorted corner-sharing SiNCl3 tetrahedra. The Si–N bond length is 1.61 Å. There are two shorter (2.04 Å) and one longer (2.32 Å) Si–Cl bond lengths. 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 1.63 Å. There are a spread of Si–Cl bond distances ranging from 2.05–2.15 Å. In the third Si4+ site, Si4+ is bonded to four Cl1- atoms to form distorted corner-sharing SiCl4 tetrahedra. There are a spread of Si–Cl bond distances ranging from 2.04–2.76 Å. N3- is bonded in a bent 150 degrees geometry to two Si4+ atoms. There are eight 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-more » is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two Si4+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom.« less

Publication Date:
Other Number(s):
mp-676128
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Si3NCl9; Cl-N-Si
OSTI Identifier:
1282946
DOI:
https://doi.org/10.17188/1282946

Citation Formats

The Materials Project. Materials Data on Si3NCl9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282946.
The Materials Project. Materials Data on Si3NCl9 by Materials Project. United States. doi:https://doi.org/10.17188/1282946
The Materials Project. 2020. "Materials Data on Si3NCl9 by Materials Project". United States. doi:https://doi.org/10.17188/1282946. https://www.osti.gov/servlets/purl/1282946. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1282946,
title = {Materials Data on Si3NCl9 by Materials Project},
author = {The Materials Project},
abstractNote = {(Si3NCl8)2Cl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one chlorine molecule and one Si3NCl8 cluster. In the Si3NCl8 cluster, there are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to one N3- and three Cl1- atoms to form distorted corner-sharing SiNCl3 tetrahedra. The Si–N bond length is 1.61 Å. There are two shorter (2.04 Å) and one longer (2.32 Å) Si–Cl bond lengths. 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 1.63 Å. There are a spread of Si–Cl bond distances ranging from 2.05–2.15 Å. In the third Si4+ site, Si4+ is bonded to four Cl1- atoms to form distorted corner-sharing SiCl4 tetrahedra. There are a spread of Si–Cl bond distances ranging from 2.04–2.76 Å. N3- is bonded in a bent 150 degrees geometry to two Si4+ atoms. There are eight 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 bent 120 degrees geometry to two Si4+ atoms. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two Si4+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom.},
doi = {10.17188/1282946},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}