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Title: Materials Data on HC3 by Materials Project

Abstract

C3H crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one C3H ribbon oriented in the (1, 0, 0) direction. there are six inequivalent C+0.33- sites. In the first C+0.33- site, C+0.33- is bonded in a distorted single-bond geometry to two equivalent C+0.33- and one H1+ atom. Both C–C bond lengths are 1.41 Å. The C–H bond length is 1.09 Å. In the second C+0.33- site, C+0.33- is bonded in a distorted single-bond geometry to two equivalent C+0.33- and one H1+ atom. Both C–C bond lengths are 1.41 Å. The C–H bond length is 1.09 Å. In the third C+0.33- site, C+0.33- is bonded in a trigonal planar geometry to three C+0.33- atoms. The C–C bond length is 1.45 Å. In the fourth C+0.33- site, C+0.33- is bonded in a trigonal planar geometry to three C+0.33- atoms. Both C–C bond lengths are 1.42 Å. In the fifth C+0.33- site, C+0.33- is bonded in a trigonal planar geometry to three C+0.33- atoms. The C–C bond length is 1.45 Å. In the sixth C+0.33- site, C+0.33- is bonded in a trigonal planar geometry to three C+0.33- atoms. There are two inequivalent H1+ sites. In the first H1+more » site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom.« less

Publication Date:
Other Number(s):
mp-995200
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; HC3; C-H
OSTI Identifier:
1317025
DOI:
https://doi.org/10.17188/1317025

Citation Formats

The Materials Project. Materials Data on HC3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1317025.
The Materials Project. Materials Data on HC3 by Materials Project. United States. doi:https://doi.org/10.17188/1317025
The Materials Project. 2020. "Materials Data on HC3 by Materials Project". United States. doi:https://doi.org/10.17188/1317025. https://www.osti.gov/servlets/purl/1317025. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1317025,
title = {Materials Data on HC3 by Materials Project},
author = {The Materials Project},
abstractNote = {C3H crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one C3H ribbon oriented in the (1, 0, 0) direction. there are six inequivalent C+0.33- sites. In the first C+0.33- site, C+0.33- is bonded in a distorted single-bond geometry to two equivalent C+0.33- and one H1+ atom. Both C–C bond lengths are 1.41 Å. The C–H bond length is 1.09 Å. In the second C+0.33- site, C+0.33- is bonded in a distorted single-bond geometry to two equivalent C+0.33- and one H1+ atom. Both C–C bond lengths are 1.41 Å. The C–H bond length is 1.09 Å. In the third C+0.33- site, C+0.33- is bonded in a trigonal planar geometry to three C+0.33- atoms. The C–C bond length is 1.45 Å. In the fourth C+0.33- site, C+0.33- is bonded in a trigonal planar geometry to three C+0.33- atoms. Both C–C bond lengths are 1.42 Å. In the fifth C+0.33- site, C+0.33- is bonded in a trigonal planar geometry to three C+0.33- atoms. The C–C bond length is 1.45 Å. In the sixth C+0.33- site, C+0.33- is bonded in a trigonal planar geometry to three C+0.33- atoms. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom.},
doi = {10.17188/1317025},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}