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Title: Materials Data on C by Materials Project

Abstract

C crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two coronene molecules. there are twelve inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three C atoms. There is two shorter (1.39 Å) and one longer (1.50 Å) C–C bond length. In the second C site, C is bonded in a bent 120 degrees geometry to two C atoms. The C–C bond length is 1.24 Å. In the third C site, C is bonded in a bent 120 degrees geometry to two C atoms. The C–C bond length is 1.24 Å. In the fourth C site, C is bonded in a trigonal planar geometry to three C atoms. Both C–C bond lengths are 1.45 Å. In the fifth C site, C is bonded in a bent 120 degrees geometry to two C atoms. The C–C bond length is 1.38 Å. In the sixth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.45 Å) and one longer (1.49 Å) C–C bond length. In the seventh C site, C is bonded in a trigonal planar geometry to threemore » C atoms. The C–C bond length is 1.39 Å. In the eighth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.50 Å. In the ninth C site, C is bonded in a bent 120 degrees geometry to two C atoms. The C–C bond length is 1.24 Å. In the tenth C site, C is bonded in a bent 120 degrees geometry to two C atoms. The C–C bond length is 1.39 Å. In the eleventh C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.38 Å. In the twelfth C site, C is bonded in a bent 120 degrees geometry to two C atoms.« less

Publication Date:
Other Number(s):
mp-1203645
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; C; C
OSTI Identifier:
1724914
DOI:
https://doi.org/10.17188/1724914

Citation Formats

The Materials Project. Materials Data on C by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1724914.
The Materials Project. Materials Data on C by Materials Project. United States. doi:https://doi.org/10.17188/1724914
The Materials Project. 2019. "Materials Data on C by Materials Project". United States. doi:https://doi.org/10.17188/1724914. https://www.osti.gov/servlets/purl/1724914. Pub date:Thu Sep 05 00:00:00 EDT 2019
@article{osti_1724914,
title = {Materials Data on C by Materials Project},
author = {The Materials Project},
abstractNote = {C crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two coronene molecules. there are twelve inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three C atoms. There is two shorter (1.39 Å) and one longer (1.50 Å) C–C bond length. In the second C site, C is bonded in a bent 120 degrees geometry to two C atoms. The C–C bond length is 1.24 Å. In the third C site, C is bonded in a bent 120 degrees geometry to two C atoms. The C–C bond length is 1.24 Å. In the fourth C site, C is bonded in a trigonal planar geometry to three C atoms. Both C–C bond lengths are 1.45 Å. In the fifth C site, C is bonded in a bent 120 degrees geometry to two C atoms. The C–C bond length is 1.38 Å. In the sixth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.45 Å) and one longer (1.49 Å) C–C bond length. In the seventh C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.39 Å. In the eighth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.50 Å. In the ninth C site, C is bonded in a bent 120 degrees geometry to two C atoms. The C–C bond length is 1.24 Å. In the tenth C site, C is bonded in a bent 120 degrees geometry to two C atoms. The C–C bond length is 1.39 Å. In the eleventh C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.38 Å. In the twelfth C site, C is bonded in a bent 120 degrees geometry to two C atoms.},
doi = {10.17188/1724914},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {9}
}