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Title: Materials Data on CoC8(SF3)4 by Materials Project

Abstract

CoC8(SF3)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one CoC8(SF3)4 cluster. Co2+ is bonded to five S2- atoms to form edge-sharing CoS5 trigonal bipyramids. There are a spread of Co–S bond distances ranging from 2.16–2.41 Å. There are eight inequivalent C+2.25+ sites. In the first C+2.25+ site, C+2.25+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond length is 1.69 Å. In the second C+2.25+ site, C+2.25+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond length is 1.69 Å. In the third C+2.25+ site, C+2.25+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.35–1.37 Å. In the fourth C+2.25+ site, C+2.25+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.35–1.37 Å. In the fifth C+2.25+ site, C+2.25+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond length is 1.72 Å. In the sixth C+2.25+ site, C+2.25+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond lengthmore » is 1.69 Å. In the seventh C+2.25+ site, C+2.25+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is two shorter (1.36 Å) and one longer (1.37 Å) C–F bond length. In the eighth C+2.25+ site, C+2.25+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. All C–F bond lengths are 1.36 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Co2+ and one C+2.25+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Co2+, one C+2.25+, and two F1- atoms. There are one shorter (2.79 Å) and one longer (3.34 Å) S–F bond lengths. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Co2+, one C+2.25+, and one F1- atom. The S–F bond length is 2.79 Å. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one Co2+, one C+2.25+, and one F1- atom. The S–F bond length is 2.77 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ and one S2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ and one S2- atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ and one S2- atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ and one S2- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1195784
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CoC8(SF3)4; C-Co-F-S
OSTI Identifier:
1654160
DOI:
https://doi.org/10.17188/1654160

Citation Formats

The Materials Project. Materials Data on CoC8(SF3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1654160.
The Materials Project. Materials Data on CoC8(SF3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1654160
The Materials Project. 2020. "Materials Data on CoC8(SF3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1654160. https://www.osti.gov/servlets/purl/1654160. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1654160,
title = {Materials Data on CoC8(SF3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {CoC8(SF3)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one CoC8(SF3)4 cluster. Co2+ is bonded to five S2- atoms to form edge-sharing CoS5 trigonal bipyramids. There are a spread of Co–S bond distances ranging from 2.16–2.41 Å. There are eight inequivalent C+2.25+ sites. In the first C+2.25+ site, C+2.25+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond length is 1.69 Å. In the second C+2.25+ site, C+2.25+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond length is 1.69 Å. In the third C+2.25+ site, C+2.25+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.35–1.37 Å. In the fourth C+2.25+ site, C+2.25+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.35–1.37 Å. In the fifth C+2.25+ site, C+2.25+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond length is 1.72 Å. In the sixth C+2.25+ site, C+2.25+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond length is 1.69 Å. In the seventh C+2.25+ site, C+2.25+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is two shorter (1.36 Å) and one longer (1.37 Å) C–F bond length. In the eighth C+2.25+ site, C+2.25+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. All C–F bond lengths are 1.36 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Co2+ and one C+2.25+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Co2+, one C+2.25+, and two F1- atoms. There are one shorter (2.79 Å) and one longer (3.34 Å) S–F bond lengths. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Co2+, one C+2.25+, and one F1- atom. The S–F bond length is 2.79 Å. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one Co2+, one C+2.25+, and one F1- atom. The S–F bond length is 2.77 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ and one S2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ and one S2- atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ and one S2- atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ and one S2- atom.},
doi = {10.17188/1654160},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}