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Title: Materials Data on H19(C6N)3 by Materials Project

Abstract

H19(C6N)3 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of eight H19(C6N)3 clusters. there are eighteen inequivalent C+0.56- sites. In the first C+0.56- site, C+0.56- is bonded in a distorted bent 120 degrees geometry to two N3- atoms. There is one shorter (1.32 Å) and one longer (1.35 Å) C–N bond length. In the second C+0.56- site, C+0.56- is bonded in a distorted single-bond geometry to one C+0.56- and one N3- atom. The C–C bond length is 1.48 Å. The C–N bond length is 1.29 Å. In the third C+0.56- site, C+0.56- is bonded in a trigonal planar geometry to three C+0.56- atoms. There is one shorter (1.40 Å) and one longer (1.42 Å) C–C bond length. In the fourth C+0.56- site, C+0.56- is bonded in a distorted trigonal planar geometry to two C+0.56- and one N3- atom. The C–C bond length is 1.39 Å. The C–N bond length is 1.40 Å. In the fifth C+0.56- site, C+0.56- is bonded in a distorted single-bond geometry to one C+0.56- and one H1+ atom. The C–H bond length is 1.09 Å. In the sixth C+0.56- site, C+0.56- is bonded in a distorted single-bond geometry to one C+0.56-more » and one H1+ atom. The C–C bond length is 1.40 Å. The C–H bond length is 1.09 Å. In the seventh C+0.56- site, C+0.56- is bonded in a trigonal planar geometry to three C+0.56- atoms. There is one shorter (1.41 Å) and one longer (1.51 Å) C–C bond length. In the eighth C+0.56- site, C+0.56- is bonded in a distorted single-bond geometry to two C+0.56- and one H1+ atom. The C–H bond length is 1.09 Å. In the ninth C+0.56- site, C+0.56- is bonded in a distorted trigonal non-coplanar geometry to one C+0.56- and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the tenth C+0.56- site, C+0.56- is bonded in a distorted trigonal planar geometry to two C+0.56- and one N3- atom. Both C–C bond lengths are 1.41 Å. The C–N bond length is 1.41 Å. In the eleventh C+0.56- site, C+0.56- is bonded in a distorted single-bond geometry to one C+0.56- and one H1+ atom. The C–H bond length is 1.09 Å. In the twelfth C+0.56- site, C+0.56- is bonded in a distorted single-bond geometry to one C+0.56- and one H1+ atom. The C–C bond length is 1.40 Å. The C–H bond length is 1.09 Å. In the thirteenth C+0.56- site, C+0.56- is bonded in a trigonal planar geometry to three C+0.56- atoms. There is one shorter (1.40 Å) and one longer (1.50 Å) C–C bond length. In the fourteenth C+0.56- site, C+0.56- is bonded in a distorted single-bond geometry to two C+0.56- and one H1+ atom. The C–C bond length is 1.40 Å. The C–H bond length is 1.09 Å. In the fifteenth C+0.56- site, C+0.56- is bonded in a distorted single-bond geometry to two C+0.56- and one H1+ atom. The C–H bond length is 1.09 Å. In the sixteenth C+0.56- site, C+0.56- is bonded in a distorted trigonal non-coplanar geometry to one C+0.56- and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the seventeenth C+0.56- site, C+0.56- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the eighteenth C+0.56- site, C+0.56- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a water-like geometry to two C+0.56- atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two C+0.56- atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to three C+0.56- atoms. There are eighteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.56- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.56- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.56- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.56- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.56- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.56- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.56- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.56- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.56- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.56- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.56- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.56- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.56- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.56- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.56- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.56- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.56- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.56- atom.« less

Publication Date:
Other Number(s):
mp-1199818
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; H19(C6N)3; C-H-N
OSTI Identifier:
1651749
DOI:
https://doi.org/10.17188/1651749

Citation Formats

The Materials Project. Materials Data on H19(C6N)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1651749.
The Materials Project. Materials Data on H19(C6N)3 by Materials Project. United States. doi:https://doi.org/10.17188/1651749
The Materials Project. 2019. "Materials Data on H19(C6N)3 by Materials Project". United States. doi:https://doi.org/10.17188/1651749. https://www.osti.gov/servlets/purl/1651749. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1651749,
title = {Materials Data on H19(C6N)3 by Materials Project},
author = {The Materials Project},
abstractNote = {H19(C6N)3 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of eight H19(C6N)3 clusters. there are eighteen inequivalent C+0.56- sites. In the first C+0.56- site, C+0.56- is bonded in a distorted bent 120 degrees geometry to two N3- atoms. There is one shorter (1.32 Å) and one longer (1.35 Å) C–N bond length. In the second C+0.56- site, C+0.56- is bonded in a distorted single-bond geometry to one C+0.56- and one N3- atom. The C–C bond length is 1.48 Å. The C–N bond length is 1.29 Å. In the third C+0.56- site, C+0.56- is bonded in a trigonal planar geometry to three C+0.56- atoms. There is one shorter (1.40 Å) and one longer (1.42 Å) C–C bond length. In the fourth C+0.56- site, C+0.56- is bonded in a distorted trigonal planar geometry to two C+0.56- and one N3- atom. The C–C bond length is 1.39 Å. The C–N bond length is 1.40 Å. In the fifth C+0.56- site, C+0.56- is bonded in a distorted single-bond geometry to one C+0.56- and one H1+ atom. The C–H bond length is 1.09 Å. In the sixth C+0.56- site, C+0.56- is bonded in a distorted single-bond geometry to one C+0.56- and one H1+ atom. The C–C bond length is 1.40 Å. The C–H bond length is 1.09 Å. In the seventh C+0.56- site, C+0.56- is bonded in a trigonal planar geometry to three C+0.56- atoms. There is one shorter (1.41 Å) and one longer (1.51 Å) C–C bond length. In the eighth C+0.56- site, C+0.56- is bonded in a distorted single-bond geometry to two C+0.56- and one H1+ atom. The C–H bond length is 1.09 Å. In the ninth C+0.56- site, C+0.56- is bonded in a distorted trigonal non-coplanar geometry to one C+0.56- and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the tenth C+0.56- site, C+0.56- is bonded in a distorted trigonal planar geometry to two C+0.56- and one N3- atom. Both C–C bond lengths are 1.41 Å. The C–N bond length is 1.41 Å. In the eleventh C+0.56- site, C+0.56- is bonded in a distorted single-bond geometry to one C+0.56- and one H1+ atom. The C–H bond length is 1.09 Å. In the twelfth C+0.56- site, C+0.56- is bonded in a distorted single-bond geometry to one C+0.56- and one H1+ atom. The C–C bond length is 1.40 Å. The C–H bond length is 1.09 Å. In the thirteenth C+0.56- site, C+0.56- is bonded in a trigonal planar geometry to three C+0.56- atoms. There is one shorter (1.40 Å) and one longer (1.50 Å) C–C bond length. In the fourteenth C+0.56- site, C+0.56- is bonded in a distorted single-bond geometry to two C+0.56- and one H1+ atom. The C–C bond length is 1.40 Å. The C–H bond length is 1.09 Å. In the fifteenth C+0.56- site, C+0.56- is bonded in a distorted single-bond geometry to two C+0.56- and one H1+ atom. The C–H bond length is 1.09 Å. In the sixteenth C+0.56- site, C+0.56- is bonded in a distorted trigonal non-coplanar geometry to one C+0.56- and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the seventeenth C+0.56- site, C+0.56- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the eighteenth C+0.56- site, C+0.56- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a water-like geometry to two C+0.56- atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two C+0.56- atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to three C+0.56- atoms. There are eighteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.56- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.56- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.56- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.56- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.56- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.56- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.56- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.56- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.56- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.56- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.56- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.56- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.56- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.56- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.56- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.56- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.56- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.56- atom.},
doi = {10.17188/1651749},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}