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Title: Materials Data on Si2H18C7N2 by Materials Project

Abstract

Si2C7N2H18 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four schembl12447972 molecules. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to three C+2.86- and one N3- atom. All Si–C bond lengths are 1.88 Å. The Si–N bond length is 1.73 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to three C+2.86- and one N3- atom. There is one shorter (1.87 Å) and two longer (1.88 Å) Si–C bond length. The Si–N bond length is 1.73 Å. There are seven inequivalent C+2.86- sites. In the first C+2.86- site, C+2.86- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the second C+2.86- site, C+2.86- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C+2.86- site, C+2.86- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourth C+2.86- site, C+2.86- is bonded to one Si4+ and three H1+ atoms tomore » form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fifth C+2.86- site, C+2.86- is bonded in a linear geometry to two N3- atoms. There is one shorter (1.21 Å) and one longer (1.22 Å) C–N bond length. In the sixth C+2.86- site, C+2.86- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the seventh C+2.86- site, C+2.86- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Si4+ and one C+2.86- atom. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to one Si4+ and one C+2.86- atom. There are eighteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom.« less

Publication Date:
Other Number(s):
mp-569078
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; Si2H18C7N2; C-H-N-Si
OSTI Identifier:
1274922
DOI:
10.17188/1274922

Citation Formats

The Materials Project. Materials Data on Si2H18C7N2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274922.
The Materials Project. Materials Data on Si2H18C7N2 by Materials Project. United States. doi:10.17188/1274922.
The Materials Project. 2020. "Materials Data on Si2H18C7N2 by Materials Project". United States. doi:10.17188/1274922. https://www.osti.gov/servlets/purl/1274922. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1274922,
title = {Materials Data on Si2H18C7N2 by Materials Project},
author = {The Materials Project},
abstractNote = {Si2C7N2H18 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four schembl12447972 molecules. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to three C+2.86- and one N3- atom. All Si–C bond lengths are 1.88 Å. The Si–N bond length is 1.73 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to three C+2.86- and one N3- atom. There is one shorter (1.87 Å) and two longer (1.88 Å) Si–C bond length. The Si–N bond length is 1.73 Å. There are seven inequivalent C+2.86- sites. In the first C+2.86- site, C+2.86- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the second C+2.86- site, C+2.86- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C+2.86- site, C+2.86- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourth C+2.86- site, C+2.86- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fifth C+2.86- site, C+2.86- is bonded in a linear geometry to two N3- atoms. There is one shorter (1.21 Å) and one longer (1.22 Å) C–N bond length. In the sixth C+2.86- site, C+2.86- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the seventh C+2.86- site, C+2.86- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Si4+ and one C+2.86- atom. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to one Si4+ and one C+2.86- atom. There are eighteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom.},
doi = {10.17188/1274922},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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