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Title: Materials Data on C121(SCl10)2 by Materials Project

Abstract

CS2(C6Cl)20 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four C6Cl clusters and two CS2 clusters. In each C6Cl cluster, there are sixty inequivalent C sites. In the first C site, C is bonded to three C and one Cl atom to form corner-sharing CC3Cl tetrahedra. There are a spread of C–C bond distances ranging from 1.47–1.53 Å. The C–Cl bond length is 1.84 Å. In the second C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.37–1.51 Å. In the third C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.36 Å) and one longer (1.50 Å) C–C bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.41 Å) and one longer (1.43 Å) C–C bond length. In the fifth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.47 Å) and one longer (1.50 Å) C–C bond length. In the sixth C site, C ismore » bonded in a trigonal planar geometry to three C atoms. Both C–C bond lengths are 1.44 Å. In the seventh C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.36 Å) and one longer (1.50 Å) C–C bond length. In the eighth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and one longer (1.45 Å) C–C bond length. In the ninth 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 tenth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.44 Å) and one longer (1.45 Å) C–C bond length. In the eleventh C site, C is bonded to three C and one Cl atom to form corner-sharing CC3Cl tetrahedra. Both C–C bond lengths are 1.53 Å. The C–Cl bond length is 1.84 Å. In the twelfth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and one longer (1.44 Å) C–C bond length. In the thirteenth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.38 Å) and one longer (1.44 Å) C–C bond length. In the fourteenth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.44 Å) and one longer (1.45 Å) C–C bond length. In the fifteenth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.44 Å) and one longer (1.46 Å) C–C bond length. In the sixteenth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and one longer (1.45 Å) C–C bond length. In the seventeenth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.37 Å. In the eighteenth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and one longer (1.45 Å) C–C bond length. In the nineteenth 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 twentieth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) C–C bond length. In the twenty-first C site, C is bonded to three C and one Cl atom to form distorted corner-sharing CC3Cl tetrahedra. Both C–C bond lengths are 1.62 Å. The C–Cl bond length is 1.80 Å. In the twenty-second C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and one longer (1.45 Å) C–C bond length. In the twenty-third C site, C is bonded to three C and one Cl atom to form corner-sharing CC3Cl tetrahedra. The C–C bond length is 1.51 Å. The C–Cl bond length is 1.83 Å. In the twenty-fourth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and one longer (1.44 Å) C–C bond length. In the twenty-fifth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.35 Å) and one longer (1.51 Å) C–C bond length. In the twenty-sixth C site, C is bonded in a trigonal planar geometry to three C atoms. Both C–C bond lengths are 1.44 Å. In the twenty-seventh C site, C is bonded to three C and one Cl atom to form corner-sharing CC3Cl tetrahedra. The C–C bond length is 1.61 Å. The C–Cl bond length is 1.81 Å. In the twenty-eighth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and one longer (1.45 Å) C–C bond length. In the twenty-ninth C site, C is bonded in a tetrahedral geometry to three C and one Cl atom. The C–C bond length is 1.52 Å. The C–Cl bond length is 1.80 Å. In the thirtieth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.37 Å) and one longer (1.53 Å) C–C bond length. In the thirty-first 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 thirty-second C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.44 Å) and one longer (1.51 Å) C–C bond length. In the thirty-third C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.52 Å. In the thirty-fourth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and one longer (1.45 Å) C–C bond length. In the thirty-fifth C site, C is bonded in a tetrahedral geometry to three C and one Cl atom. The C–C bond length is 1.53 Å. The C–Cl bond length is 1.83 Å. In the thirty-sixth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and one longer (1.43 Å) C–C bond length. In the thirty-seventh 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 thirty-eighth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.45 Å. In the thirty-ninth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.44 Å. In the fortieth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and one longer (1.45 Å) C–C bond length. In the forty-first C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.45 Å. In the forty-second C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.40 Å. In the forty-third C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.41 Å. In the forty-fourth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.45 Å. In the forty-fifth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.44 Å. In the forty-sixth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.40 Å. In the forty-seventh C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.40 Å. In the forty-eighth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) C–C bond length. In the forty-ninth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.45 Å. In the fiftieth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.45 Å. In the fifty-first C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.37 Å. In the fifty-second C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.44 Å. In the fifty-third C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.52 Å. In the fifty-fourth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.45 Å. In the fifty-fifth C site, C is bonded to three C and one Cl atom to form corner-sharing CC3Cl tetrahedra. The C–C bond length is 1.61 Å. The C–Cl bond length is 1.83 Å. In the fifty-sixth C site, C is bonded in a trigonal planar geometry to three C atoms. In the fifty-seventh C site, C is bonded to three C and one Cl atom to form distorted corner-sharing CC3Cl tetrahedra. The C–C bond length is 1.51 Å. The C–Cl bond length is 1.80 Å. In the fifty-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 fifty-ninth C site, C is bonded to three C and one Cl atom to form corner-sharing CC3Cl tetrahedra. The C–C bond length is 1.52 Å. The C–Cl bond length is 1.84 Å. In the sixtieth C site, C is bonded in a trigonal planar geometry to three C atoms. There are ten inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one C atom. In the second Cl site, Cl is bonded in a single-bond geometry to one C atom. In the third Cl site, Cl is bonded in a single-bond geometry to one C atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one C atom. In the fifth Cl site, Cl is bonded in a single-bond geometry to one C atom. In the sixth Cl site, Cl is bonded in a single-bond geometry to one C atom. In the seventh Cl site, Cl is bonded in a single-bond geometry to one C atom. In the eighth Cl site, Cl is bonded in a single-bond geometry to one C atom. In the ninth Cl site, Cl is bonded in a single-bond geometry to one C atom. In the tenth Cl site, Cl is bonded in a single-bond geometry to one C atom. In each CS2 cluster, C is bonded in a linear geometry to two equivalent S atoms. Both C–S bond lengths are 1.55 Å. S is bonded in a single-bond geometry to one C atom.« less

Publication Date:
Other Number(s):
mp-1203403
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; C121(SCl10)2; C-Cl-S
OSTI Identifier:
1727098
DOI:
https://doi.org/10.17188/1727098

Citation Formats

The Materials Project. Materials Data on C121(SCl10)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1727098.
The Materials Project. Materials Data on C121(SCl10)2 by Materials Project. United States. doi:https://doi.org/10.17188/1727098
The Materials Project. 2019. "Materials Data on C121(SCl10)2 by Materials Project". United States. doi:https://doi.org/10.17188/1727098. https://www.osti.gov/servlets/purl/1727098. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1727098,
title = {Materials Data on C121(SCl10)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CS2(C6Cl)20 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four C6Cl clusters and two CS2 clusters. In each C6Cl cluster, there are sixty inequivalent C sites. In the first C site, C is bonded to three C and one Cl atom to form corner-sharing CC3Cl tetrahedra. There are a spread of C–C bond distances ranging from 1.47–1.53 Å. The C–Cl bond length is 1.84 Å. In the second C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.37–1.51 Å. In the third C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.36 Å) and one longer (1.50 Å) C–C bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.41 Å) and one longer (1.43 Å) C–C bond length. In the fifth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.47 Å) and one longer (1.50 Å) C–C bond length. In the sixth C site, C is bonded in a trigonal planar geometry to three C atoms. Both C–C bond lengths are 1.44 Å. In the seventh C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.36 Å) and one longer (1.50 Å) C–C bond length. In the eighth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and one longer (1.45 Å) C–C bond length. In the ninth 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 tenth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.44 Å) and one longer (1.45 Å) C–C bond length. In the eleventh C site, C is bonded to three C and one Cl atom to form corner-sharing CC3Cl tetrahedra. Both C–C bond lengths are 1.53 Å. The C–Cl bond length is 1.84 Å. In the twelfth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and one longer (1.44 Å) C–C bond length. In the thirteenth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.38 Å) and one longer (1.44 Å) C–C bond length. In the fourteenth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.44 Å) and one longer (1.45 Å) C–C bond length. In the fifteenth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.44 Å) and one longer (1.46 Å) C–C bond length. In the sixteenth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and one longer (1.45 Å) C–C bond length. In the seventeenth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.37 Å. In the eighteenth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and one longer (1.45 Å) C–C bond length. In the nineteenth 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 twentieth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) C–C bond length. In the twenty-first C site, C is bonded to three C and one Cl atom to form distorted corner-sharing CC3Cl tetrahedra. Both C–C bond lengths are 1.62 Å. The C–Cl bond length is 1.80 Å. In the twenty-second C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and one longer (1.45 Å) C–C bond length. In the twenty-third C site, C is bonded to three C and one Cl atom to form corner-sharing CC3Cl tetrahedra. The C–C bond length is 1.51 Å. The C–Cl bond length is 1.83 Å. In the twenty-fourth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and one longer (1.44 Å) C–C bond length. In the twenty-fifth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.35 Å) and one longer (1.51 Å) C–C bond length. In the twenty-sixth C site, C is bonded in a trigonal planar geometry to three C atoms. Both C–C bond lengths are 1.44 Å. In the twenty-seventh C site, C is bonded to three C and one Cl atom to form corner-sharing CC3Cl tetrahedra. The C–C bond length is 1.61 Å. The C–Cl bond length is 1.81 Å. In the twenty-eighth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and one longer (1.45 Å) C–C bond length. In the twenty-ninth C site, C is bonded in a tetrahedral geometry to three C and one Cl atom. The C–C bond length is 1.52 Å. The C–Cl bond length is 1.80 Å. In the thirtieth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.37 Å) and one longer (1.53 Å) C–C bond length. In the thirty-first 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 thirty-second C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.44 Å) and one longer (1.51 Å) C–C bond length. In the thirty-third C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.52 Å. In the thirty-fourth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and one longer (1.45 Å) C–C bond length. In the thirty-fifth C site, C is bonded in a tetrahedral geometry to three C and one Cl atom. The C–C bond length is 1.53 Å. The C–Cl bond length is 1.83 Å. In the thirty-sixth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and one longer (1.43 Å) C–C bond length. In the thirty-seventh 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 thirty-eighth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.45 Å. In the thirty-ninth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.44 Å. In the fortieth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and one longer (1.45 Å) C–C bond length. In the forty-first C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.45 Å. In the forty-second C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.40 Å. In the forty-third C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.41 Å. In the forty-fourth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.45 Å. In the forty-fifth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.44 Å. In the forty-sixth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.40 Å. In the forty-seventh C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.40 Å. In the forty-eighth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) C–C bond length. In the forty-ninth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.45 Å. In the fiftieth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.45 Å. In the fifty-first C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.37 Å. In the fifty-second C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.44 Å. In the fifty-third C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.52 Å. In the fifty-fourth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.45 Å. In the fifty-fifth C site, C is bonded to three C and one Cl atom to form corner-sharing CC3Cl tetrahedra. The C–C bond length is 1.61 Å. The C–Cl bond length is 1.83 Å. In the fifty-sixth C site, C is bonded in a trigonal planar geometry to three C atoms. In the fifty-seventh C site, C is bonded to three C and one Cl atom to form distorted corner-sharing CC3Cl tetrahedra. The C–C bond length is 1.51 Å. The C–Cl bond length is 1.80 Å. In the fifty-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 fifty-ninth C site, C is bonded to three C and one Cl atom to form corner-sharing CC3Cl tetrahedra. The C–C bond length is 1.52 Å. The C–Cl bond length is 1.84 Å. In the sixtieth C site, C is bonded in a trigonal planar geometry to three C atoms. There are ten inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one C atom. In the second Cl site, Cl is bonded in a single-bond geometry to one C atom. In the third Cl site, Cl is bonded in a single-bond geometry to one C atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one C atom. In the fifth Cl site, Cl is bonded in a single-bond geometry to one C atom. In the sixth Cl site, Cl is bonded in a single-bond geometry to one C atom. In the seventh Cl site, Cl is bonded in a single-bond geometry to one C atom. In the eighth Cl site, Cl is bonded in a single-bond geometry to one C atom. In the ninth Cl site, Cl is bonded in a single-bond geometry to one C atom. In the tenth Cl site, Cl is bonded in a single-bond geometry to one C atom. In each CS2 cluster, C is bonded in a linear geometry to two equivalent S atoms. Both C–S bond lengths are 1.55 Å. S is bonded in a single-bond geometry to one C atom.},
doi = {10.17188/1727098},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}