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Title: Materials Data on Co3C9SO9 by Materials Project

Abstract

Co3C9SO9 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four Co3C9SO9 clusters. In two of the Co3C9SO9 clusters, there are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to three C+1.56+ and one S2- atom to form distorted corner-sharing CoC3S tetrahedra. There is one shorter (1.78 Å) and two longer (1.79 Å) Co–C bond length. The Co–S bond length is 2.16 Å. In the second Co2+ site, Co2+ is bonded to three C+1.56+ and one S2- atom to form distorted corner-sharing CoC3S tetrahedra. There are a spread of Co–C bond distances ranging from 1.78–1.80 Å. The Co–S bond length is 2.15 Å. In the third Co2+ site, Co2+ is bonded to three C+1.56+ and one S2- atom to form distorted corner-sharing CoC3S tetrahedra. There are a spread of Co–C bond distances ranging from 1.78–1.80 Å. The Co–S bond length is 2.16 Å. There are nine inequivalent C+1.56+ sites. In the first C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ andmore » one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. S2- is bonded in a 6-coordinate geometry to three Co2+ atoms. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In two of the Co3C9SO9 clusters, there are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to three C+1.56+ and one S2- atom to form distorted corner-sharing CoC3S tetrahedra. There is one shorter (1.77 Å) and two longer (1.80 Å) Co–C bond length. The Co–S bond length is 2.15 Å. In the second Co2+ site, Co2+ is bonded to three C+1.56+ and one S2- atom to form distorted corner-sharing CoC3S tetrahedra. There is two shorter (1.78 Å) and one longer (1.79 Å) Co–C bond length. The Co–S bond length is 2.17 Å. In the third Co2+ site, Co2+ is bonded to three C+1.56+ and one S2- atom to form distorted corner-sharing CoC3S tetrahedra. There are a spread of Co–C bond distances ranging from 1.77–1.80 Å. The Co–S bond length is 2.16 Å. There are nine inequivalent C+1.56+ sites. In the first C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. S2- is bonded in a 3-coordinate geometry to three Co2+ atoms. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-704489
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; Co3C9SO9; C-Co-O-S
OSTI Identifier:
1285727
DOI:
https://doi.org/10.17188/1285727

Citation Formats

The Materials Project. Materials Data on Co3C9SO9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285727.
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The Materials Project. Materials Data on Co3C9SO9 by Materials Project. United States. doi:https://doi.org/10.17188/1285727
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The Materials Project. 2020. "Materials Data on Co3C9SO9 by Materials Project". United States. doi:https://doi.org/10.17188/1285727. https://www.osti.gov/servlets/purl/1285727. Pub date:Wed Apr 29 00:00:00 EDT 2020
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@article{osti_1285727,
title = {Materials Data on Co3C9SO9 by Materials Project},
author = {The Materials Project},
abstractNote = {Co3C9SO9 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four Co3C9SO9 clusters. In two of the Co3C9SO9 clusters, there are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to three C+1.56+ and one S2- atom to form distorted corner-sharing CoC3S tetrahedra. There is one shorter (1.78 Å) and two longer (1.79 Å) Co–C bond length. The Co–S bond length is 2.16 Å. In the second Co2+ site, Co2+ is bonded to three C+1.56+ and one S2- atom to form distorted corner-sharing CoC3S tetrahedra. There are a spread of Co–C bond distances ranging from 1.78–1.80 Å. The Co–S bond length is 2.15 Å. In the third Co2+ site, Co2+ is bonded to three C+1.56+ and one S2- atom to form distorted corner-sharing CoC3S tetrahedra. There are a spread of Co–C bond distances ranging from 1.78–1.80 Å. The Co–S bond length is 2.16 Å. There are nine inequivalent C+1.56+ sites. In the first C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. S2- is bonded in a 6-coordinate geometry to three Co2+ atoms. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In two of the Co3C9SO9 clusters, there are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to three C+1.56+ and one S2- atom to form distorted corner-sharing CoC3S tetrahedra. There is one shorter (1.77 Å) and two longer (1.80 Å) Co–C bond length. The Co–S bond length is 2.15 Å. In the second Co2+ site, Co2+ is bonded to three C+1.56+ and one S2- atom to form distorted corner-sharing CoC3S tetrahedra. There is two shorter (1.78 Å) and one longer (1.79 Å) Co–C bond length. The Co–S bond length is 2.17 Å. In the third Co2+ site, Co2+ is bonded to three C+1.56+ and one S2- atom to form distorted corner-sharing CoC3S tetrahedra. There are a spread of Co–C bond distances ranging from 1.77–1.80 Å. The Co–S bond length is 2.16 Å. There are nine inequivalent C+1.56+ sites. In the first C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+1.56+ site, C+1.56+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. S2- is bonded in a 3-coordinate geometry to three Co2+ atoms. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.56+ atom.},
doi = {10.17188/1285727},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1285727
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