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Title: Materials Data on SiH8C2NClO by Materials Project

Abstract

SiC2NH8OCl crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two SiC2NH8OCl clusters. Si4+ is bonded in a 5-coordinate geometry to one N3-, two H1+, one O2-, and one Cl1- atom. The Si–N bond length is 2.06 Å. Both Si–H bond lengths are 1.48 Å. The Si–O bond length is 1.69 Å. The Si–Cl bond length is 2.13 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. In the second C3- site, C3- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Si4+, two C3-, and one O2- atom. The N–O bond length is 1.50 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Si4+more » atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Si4+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. O2- is bonded in an L-shaped geometry to one Si4+ and one N3- atom. Cl1- is bonded in a single-bond geometry to one Si4+ atom.« less

Publication Date:
Other Number(s):
mp-560249
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; SiH8C2NClO; C-Cl-H-N-O-Si
OSTI Identifier:
1268357
DOI:
10.17188/1268357

Citation Formats

The Materials Project. Materials Data on SiH8C2NClO by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268357.
The Materials Project. Materials Data on SiH8C2NClO by Materials Project. United States. doi:10.17188/1268357.
The Materials Project. 2020. "Materials Data on SiH8C2NClO by Materials Project". United States. doi:10.17188/1268357. https://www.osti.gov/servlets/purl/1268357. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1268357,
title = {Materials Data on SiH8C2NClO by Materials Project},
author = {The Materials Project},
abstractNote = {SiC2NH8OCl crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two SiC2NH8OCl clusters. Si4+ is bonded in a 5-coordinate geometry to one N3-, two H1+, one O2-, and one Cl1- atom. The Si–N bond length is 2.06 Å. Both Si–H bond lengths are 1.48 Å. The Si–O bond length is 1.69 Å. The Si–Cl bond length is 2.13 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. In the second C3- site, C3- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Si4+, two C3-, and one O2- atom. The N–O bond length is 1.50 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Si4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Si4+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. O2- is bonded in an L-shaped geometry to one Si4+ and one N3- atom. Cl1- is bonded in a single-bond geometry to one Si4+ atom.},
doi = {10.17188/1268357},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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