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Title: Materials Data on HC2N3 by Materials Project

Abstract

C2N3H crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of four C2N3H ribbons oriented in the (0, 1, 0) direction. there are twelve inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.32 Å) and two longer (1.37 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.31–1.40 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.38 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.42 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.33 Å) and one longer (1.40 Å) C–N bond length. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are amore » spread of C–N bond distances ranging from 1.34–1.38 Å. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.38 Å. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.32–1.41 Å. In the ninth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.40 Å. In the tenth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.42 Å. In the eleventh C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.34–1.38 Å. In the twelfth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.32 Å) and two longer (1.37 Å) C–N bond length. There are eighteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the fifth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to three C4+ atoms. In the seventh N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the eighth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the ninth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the tenth N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the eleventh N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the twelfth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the thirteenth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fourteenth N3- site, N3- is bonded in a trigonal planar geometry to three C4+ atoms. In the fifteenth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the sixteenth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the seventeenth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the eighteenth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1204323
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; HC2N3; C-H-N
OSTI Identifier:
1711309
DOI:
https://doi.org/10.17188/1711309

Citation Formats

The Materials Project. Materials Data on HC2N3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1711309.
The Materials Project. Materials Data on HC2N3 by Materials Project. United States. doi:https://doi.org/10.17188/1711309
The Materials Project. 2019. "Materials Data on HC2N3 by Materials Project". United States. doi:https://doi.org/10.17188/1711309. https://www.osti.gov/servlets/purl/1711309. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1711309,
title = {Materials Data on HC2N3 by Materials Project},
author = {The Materials Project},
abstractNote = {C2N3H crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of four C2N3H ribbons oriented in the (0, 1, 0) direction. there are twelve inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.32 Å) and two longer (1.37 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.31–1.40 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.38 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.42 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.33 Å) and one longer (1.40 Å) C–N bond length. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.34–1.38 Å. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.38 Å. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.32–1.41 Å. In the ninth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.40 Å. In the tenth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.42 Å. In the eleventh C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.34–1.38 Å. In the twelfth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.32 Å) and two longer (1.37 Å) C–N bond length. There are eighteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the fifth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to three C4+ atoms. In the seventh N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the eighth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the ninth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the tenth N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the eleventh N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the twelfth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the thirteenth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fourteenth N3- site, N3- is bonded in a trigonal planar geometry to three C4+ atoms. In the fifteenth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the sixteenth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the seventeenth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the eighteenth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.},
doi = {10.17188/1711309},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}