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Title: Materials Data on CsC15 by Materials Project

Abstract

CsC15 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to twenty-two C+0.07- atoms. There are a spread of Cs–C bond distances ranging from 3.61–3.72 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to eighteen C+0.07- atoms. There are a spread of Cs–C bond distances ranging from 3.36–3.78 Å. There are nine inequivalent C+0.07- sites. In the first C+0.07- site, C+0.07- is bonded in a distorted trigonal planar geometry to one Cs1+ and three C+0.07- atoms. There is one shorter (1.43 Å) and two longer (1.45 Å) C–C bond length. In the second C+0.07- site, C+0.07- is bonded in a distorted trigonal planar geometry to one Cs1+ and three C+0.07- atoms. There are a spread of C–C bond distances ranging from 1.42–1.46 Å. In the third C+0.07- site, C+0.07- is bonded in a 4-coordinate geometry to one Cs1+ and three C+0.07- atoms. There is one shorter (1.42 Å) and two longer (1.45 Å) C–C bond length. In the fourth C+0.07- site, C+0.07- is bonded in a distorted trigonal planar geometry to two equivalent Cs1+ andmore » three C+0.07- atoms. The C–C bond length is 1.41 Å. In the fifth C+0.07- site, C+0.07- is bonded in a distorted trigonal planar geometry to two Cs1+ and three C+0.07- atoms. There is one shorter (1.43 Å) and one longer (1.45 Å) C–C bond length. In the sixth C+0.07- site, C+0.07- is bonded in a distorted trigonal planar geometry to two Cs1+ and three C+0.07- atoms. There is one shorter (1.44 Å) and one longer (1.46 Å) C–C bond length. In the seventh C+0.07- site, C+0.07- is bonded in a 3-coordinate geometry to one Cs1+ and three C+0.07- atoms. The C–C bond length is 1.45 Å. In the eighth C+0.07- site, C+0.07- is bonded in a distorted trigonal planar geometry to one Cs1+ and three C+0.07- atoms. There is one shorter (1.41 Å) and one longer (1.46 Å) C–C bond length. In the ninth C+0.07- site, C+0.07- is bonded in a distorted trigonal planar geometry to one Cs1+ and three C+0.07- atoms.« less

Publication Date:
Other Number(s):
mp-1213691
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; CsC15; C-Cs
OSTI Identifier:
1722495
DOI:
https://doi.org/10.17188/1722495

Citation Formats

The Materials Project. Materials Data on CsC15 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1722495.
The Materials Project. Materials Data on CsC15 by Materials Project. United States. doi:https://doi.org/10.17188/1722495
The Materials Project. 2020. "Materials Data on CsC15 by Materials Project". United States. doi:https://doi.org/10.17188/1722495. https://www.osti.gov/servlets/purl/1722495. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1722495,
title = {Materials Data on CsC15 by Materials Project},
author = {The Materials Project},
abstractNote = {CsC15 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to twenty-two C+0.07- atoms. There are a spread of Cs–C bond distances ranging from 3.61–3.72 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to eighteen C+0.07- atoms. There are a spread of Cs–C bond distances ranging from 3.36–3.78 Å. There are nine inequivalent C+0.07- sites. In the first C+0.07- site, C+0.07- is bonded in a distorted trigonal planar geometry to one Cs1+ and three C+0.07- atoms. There is one shorter (1.43 Å) and two longer (1.45 Å) C–C bond length. In the second C+0.07- site, C+0.07- is bonded in a distorted trigonal planar geometry to one Cs1+ and three C+0.07- atoms. There are a spread of C–C bond distances ranging from 1.42–1.46 Å. In the third C+0.07- site, C+0.07- is bonded in a 4-coordinate geometry to one Cs1+ and three C+0.07- atoms. There is one shorter (1.42 Å) and two longer (1.45 Å) C–C bond length. In the fourth C+0.07- site, C+0.07- is bonded in a distorted trigonal planar geometry to two equivalent Cs1+ and three C+0.07- atoms. The C–C bond length is 1.41 Å. In the fifth C+0.07- site, C+0.07- is bonded in a distorted trigonal planar geometry to two Cs1+ and three C+0.07- atoms. There is one shorter (1.43 Å) and one longer (1.45 Å) C–C bond length. In the sixth C+0.07- site, C+0.07- is bonded in a distorted trigonal planar geometry to two Cs1+ and three C+0.07- atoms. There is one shorter (1.44 Å) and one longer (1.46 Å) C–C bond length. In the seventh C+0.07- site, C+0.07- is bonded in a 3-coordinate geometry to one Cs1+ and three C+0.07- atoms. The C–C bond length is 1.45 Å. In the eighth C+0.07- site, C+0.07- is bonded in a distorted trigonal planar geometry to one Cs1+ and three C+0.07- atoms. There is one shorter (1.41 Å) and one longer (1.46 Å) C–C bond length. In the ninth C+0.07- site, C+0.07- is bonded in a distorted trigonal planar geometry to one Cs1+ and three C+0.07- atoms.},
doi = {10.17188/1722495},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}