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Title: Materials Data on Ti3C70Cl13 by Materials Project

Abstract

Ti3Cl13(C)70 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one C cluster and two Ti3Cl13 clusters. In the C cluster, there are seventy inequivalent C sites. In the first 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 1.41–1.45 Å. In the second C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and two longer (1.45 Å) C–C bond length. In the third 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 fourth 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 1.40–1.45 Å. In the fifth C site, C is bonded in a trigonal planar geometry to three C atoms. There is two shorter (1.43 Å) and one longer (1.45 Å) C–C bond length. In the sixth C site, C is bonded in a trigonal planar geometry to three C atoms.more » There is one shorter (1.42 Å) and one longer (1.46 Å) C–C bond length. In the seventh C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.39 Å) and one longer (1.45 Å) C–C bond length. In the eighth 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 ninth 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 1.40–1.45 Å. In the tenth 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 eleventh C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and one longer (1.46 Å) C–C bond length. In the twelfth 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 1.42–1.45 Å. In the thirteenth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.42 Å) and one longer (1.45 Å) C–C bond length. In the fourteenth C site, C is bonded in a trigonal planar geometry to three C atoms. There is two shorter (1.42 Å) and one longer (1.47 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 (1.43 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 are a spread of C–C bond distances ranging from 1.39–1.46 Å. In the seventeenth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.42 Å. In the eighteenth 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 1.42–1.47 Å. In the nineteenth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.39 Å) and two longer (1.45 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 (1.44 Å) and one longer (1.45 Å) C–C bond length. In the twenty-first 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 1.42–1.45 Å. In the twenty-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 (1.45 Å) C–C bond length. In the twenty-third 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 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 (1.46 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 (1.41 Å) and one longer (1.44 Å) C–C bond length. In the twenty-sixth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.39 Å) and one longer (1.45 Å) C–C bond length. In the twenty-seventh 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 1.39–1.46 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 (1.43 Å) C–C bond length. In the twenty-ninth C site, C is bonded in a trigonal planar geometry to three C atoms. There is two shorter (1.42 Å) and one longer (1.47 Å) C–C bond length. In the thirtieth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.43 Å. In the thirty-first C site, C is bonded in a trigonal planar geometry to three C atoms. In the thirty-second C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.42 Å. In the thirty-third C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and two longer (1.45 Å) C–C bond length. In the thirty-fourth 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 thirty-fifth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.42 Å) and one longer (1.54 Å) C–C bond length. In the thirty-sixth C site, C is bonded in a trigonal planar geometry to three C atoms. In the thirty-seventh C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.39 Å) and one longer (1.45 Å) C–C bond length. In the thirty-eighth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.43 Å) and one longer (1.45 Å) C–C bond length. In the thirty-ninth 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 fortieth C site, C is bonded in a trigonal planar geometry to three C atoms. In the forty-first C site, C is bonded in a trigonal planar geometry to three C atoms. In the forty-second C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.42 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 1.53 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 1.42 Å. In the forty-fifth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.42 Å) and one longer (1.44 Å) C–C bond length. In the forty-sixth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.44 Å. In the forty-seventh C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.43 Å) and one longer (1.45 Å) C–C bond length. In the forty-eighth 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 forty-ninth C site, C is bonded in a trigonal planar geometry to three C atoms. 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. Both C–C bond lengths are 1.45 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. There is one shorter (1.40 Å) and one longer (1.45 Å) C–C bond length. In the fifty-fourth C site, C is bonded in a trigonal planar geometry to three C atoms. There is two shorter (1.42 Å) and one longer (1.46 Å) C–C bond length. In the fifty-fifth C site, C is bonded in a trigonal planar geometry to three C atoms. 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 in a trigonal planar geometry to three C atoms. In the fifty-eighth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.40 Å. In the fifty-ninth C site, C is bonded in a trigonal planar geometry to three C atoms. In the sixtieth C site, C is bonded in a trigonal planar geometry to three C atoms. In the sixty-first C site, C is bonded in a trigonal planar geometry to three C atoms. In the sixty-second C site, C is bonded in a trigonal planar geometry to three C atoms. In the sixty-third C site, C is bonded in a trigonal planar geometry to three C atoms. In the sixty-fourth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.42 Å) and one longer (1.44 Å) C–C bond length. In the sixty-fifth C site, C is bonded in a trigonal planar geometry to three C atoms. In the sixty-sixth C site, C is bonded in a trigonal planar geometry to three C atoms. In the sixty-seventh C site, C is bonded in a trigonal planar geometry to three C atoms. In the sixty-eighth C site, C is bonded in a trigonal planar geometry to three C atoms. In the sixty-ninth C site, C is bonded in a trigonal planar geometry to three C atoms. In the seventieth C site, C is bonded in a tetrahedral geometry to four C atoms. The C–C bond length is 1.66 Å. In each Ti3Cl13 cluster, there are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six Cl atoms to form distorted edge-sharing TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.20–2.60 Å. In the second Ti site, Ti is bonded to six Cl atoms to form distorted edge-sharing TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.22–2.60 Å. In the third Ti site, Ti is bonded to six Cl atoms to form distorted edge-sharing TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.21–2.63 Å. There are thirteen inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Ti atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Ti atom. In the third Cl site, Cl is bonded in a water-like geometry to two Ti atoms. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Ti atom. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Ti atom. In the sixth Cl site, Cl is bonded in a water-like geometry to two Ti atoms. In the seventh Cl site, Cl is bonded in a single-bond geometry to one Ti atom. In the eighth Cl site, Cl is bonded in a single-bond geometry to one Ti atom. In the ninth Cl site, Cl is bonded in a single-bond geometry to one Ti atom. In the tenth Cl site, Cl is bonded in a single-bond geometry to one Ti atom. In the eleventh Cl site, Cl is bonded in a water-like geometry to two Ti atoms. In the twelfth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Ti atoms. In the thirteenth Cl site, Cl is bonded in a single-bond geometry to one Ti atom.« less

Publication Date:
Other Number(s):
mp-1208787
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; Ti3C70Cl13; C-Cl-Ti
OSTI Identifier:
1656166
DOI:
https://doi.org/10.17188/1656166

Citation Formats

The Materials Project. Materials Data on Ti3C70Cl13 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1656166.
The Materials Project. Materials Data on Ti3C70Cl13 by Materials Project. United States. doi:https://doi.org/10.17188/1656166
The Materials Project. 2019. "Materials Data on Ti3C70Cl13 by Materials Project". United States. doi:https://doi.org/10.17188/1656166. https://www.osti.gov/servlets/purl/1656166. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1656166,
title = {Materials Data on Ti3C70Cl13 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti3Cl13(C)70 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one C cluster and two Ti3Cl13 clusters. In the C cluster, there are seventy inequivalent C sites. In the first 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 1.41–1.45 Å. In the second C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and two longer (1.45 Å) C–C bond length. In the third 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 fourth 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 1.40–1.45 Å. In the fifth C site, C is bonded in a trigonal planar geometry to three C atoms. There is two shorter (1.43 Å) and one longer (1.45 Å) C–C bond length. In the sixth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.42 Å) and one longer (1.46 Å) C–C bond length. In the seventh C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.39 Å) and one longer (1.45 Å) C–C bond length. In the eighth 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 ninth 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 1.40–1.45 Å. In the tenth 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 eleventh C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and one longer (1.46 Å) C–C bond length. In the twelfth 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 1.42–1.45 Å. In the thirteenth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.42 Å) and one longer (1.45 Å) C–C bond length. In the fourteenth C site, C is bonded in a trigonal planar geometry to three C atoms. There is two shorter (1.42 Å) and one longer (1.47 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 (1.43 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 are a spread of C–C bond distances ranging from 1.39–1.46 Å. In the seventeenth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.42 Å. In the eighteenth 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 1.42–1.47 Å. In the nineteenth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.39 Å) and two longer (1.45 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 (1.44 Å) and one longer (1.45 Å) C–C bond length. In the twenty-first 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 1.42–1.45 Å. In the twenty-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 (1.45 Å) C–C bond length. In the twenty-third 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 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 (1.46 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 (1.41 Å) and one longer (1.44 Å) C–C bond length. In the twenty-sixth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.39 Å) and one longer (1.45 Å) C–C bond length. In the twenty-seventh 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 1.39–1.46 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 (1.43 Å) C–C bond length. In the twenty-ninth C site, C is bonded in a trigonal planar geometry to three C atoms. There is two shorter (1.42 Å) and one longer (1.47 Å) C–C bond length. In the thirtieth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.43 Å. In the thirty-first C site, C is bonded in a trigonal planar geometry to three C atoms. In the thirty-second C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.42 Å. In the thirty-third C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and two longer (1.45 Å) C–C bond length. In the thirty-fourth 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 thirty-fifth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.42 Å) and one longer (1.54 Å) C–C bond length. In the thirty-sixth C site, C is bonded in a trigonal planar geometry to three C atoms. In the thirty-seventh C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.39 Å) and one longer (1.45 Å) C–C bond length. In the thirty-eighth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.43 Å) and one longer (1.45 Å) C–C bond length. In the thirty-ninth 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 fortieth C site, C is bonded in a trigonal planar geometry to three C atoms. In the forty-first C site, C is bonded in a trigonal planar geometry to three C atoms. In the forty-second C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.42 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 1.53 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 1.42 Å. In the forty-fifth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.42 Å) and one longer (1.44 Å) C–C bond length. In the forty-sixth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.44 Å. In the forty-seventh C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.43 Å) and one longer (1.45 Å) C–C bond length. In the forty-eighth 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 forty-ninth C site, C is bonded in a trigonal planar geometry to three C atoms. 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. Both C–C bond lengths are 1.45 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. There is one shorter (1.40 Å) and one longer (1.45 Å) C–C bond length. In the fifty-fourth C site, C is bonded in a trigonal planar geometry to three C atoms. There is two shorter (1.42 Å) and one longer (1.46 Å) C–C bond length. In the fifty-fifth C site, C is bonded in a trigonal planar geometry to three C atoms. 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 in a trigonal planar geometry to three C atoms. In the fifty-eighth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.40 Å. In the fifty-ninth C site, C is bonded in a trigonal planar geometry to three C atoms. In the sixtieth C site, C is bonded in a trigonal planar geometry to three C atoms. In the sixty-first C site, C is bonded in a trigonal planar geometry to three C atoms. In the sixty-second C site, C is bonded in a trigonal planar geometry to three C atoms. In the sixty-third C site, C is bonded in a trigonal planar geometry to three C atoms. In the sixty-fourth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.42 Å) and one longer (1.44 Å) C–C bond length. In the sixty-fifth C site, C is bonded in a trigonal planar geometry to three C atoms. In the sixty-sixth C site, C is bonded in a trigonal planar geometry to three C atoms. In the sixty-seventh C site, C is bonded in a trigonal planar geometry to three C atoms. In the sixty-eighth C site, C is bonded in a trigonal planar geometry to three C atoms. In the sixty-ninth C site, C is bonded in a trigonal planar geometry to three C atoms. In the seventieth C site, C is bonded in a tetrahedral geometry to four C atoms. The C–C bond length is 1.66 Å. In each Ti3Cl13 cluster, there are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six Cl atoms to form distorted edge-sharing TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.20–2.60 Å. In the second Ti site, Ti is bonded to six Cl atoms to form distorted edge-sharing TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.22–2.60 Å. In the third Ti site, Ti is bonded to six Cl atoms to form distorted edge-sharing TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.21–2.63 Å. There are thirteen inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Ti atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Ti atom. In the third Cl site, Cl is bonded in a water-like geometry to two Ti atoms. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Ti atom. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Ti atom. In the sixth Cl site, Cl is bonded in a water-like geometry to two Ti atoms. In the seventh Cl site, Cl is bonded in a single-bond geometry to one Ti atom. In the eighth Cl site, Cl is bonded in a single-bond geometry to one Ti atom. In the ninth Cl site, Cl is bonded in a single-bond geometry to one Ti atom. In the tenth Cl site, Cl is bonded in a single-bond geometry to one Ti atom. In the eleventh Cl site, Cl is bonded in a water-like geometry to two Ti atoms. In the twelfth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Ti atoms. In the thirteenth Cl site, Cl is bonded in a single-bond geometry to one Ti atom.},
doi = {10.17188/1656166},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}