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Title: Materials Data on Co6C13(SO6)2 by Materials Project

Abstract

Co2C5O4Co(CO)2Co2C2SO2Co5C10SO9(CSCoO)2(CO)5 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of five formaldehyde molecules, two CSCoO clusters, one Co(CO)2 cluster, one Co2C2SO2 cluster, one Co2C5O4 cluster, and one Co5C10SO9 cluster. In each CSCoO cluster, Co2+ is bonded in a 2-coordinate geometry to one C+1.23+ and one S2- atom. The Co–C bond length is 1.73 Å. The Co–S bond length is 1.81 Å. C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.15 Å. S2- is bonded in a distorted single-bond geometry to one Co2+ atom. O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the Co(CO)2 cluster, Co2+ is bonded in a distorted L-shaped geometry to two C+1.23+ atoms. There is one shorter (1.53 Å) and one longer (1.70 Å) Co–C bond length. There are two inequivalent C+1.23+ sites. In the first C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 0.98 Å. In the second C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.12 Å. There aremore » two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the Co2C2SO2 cluster, there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a distorted bent 120 degrees geometry to one C+1.23+ and one S2- atom. The Co–C bond length is 1.76 Å. The Co–S bond length is 1.85 Å. In the second Co2+ site, Co2+ is bonded in a 2-coordinate geometry to one C+1.23+ and one S2- atom. The Co–C bond length is 1.84 Å. The Co–S bond length is 2.14 Å. There are two inequivalent C+1.23+ sites. In the first C+1.23+ site, C+1.23+ is bonded in a distorted linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.22 Å. In the second C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.17 Å. S2- is bonded in a 1-coordinate geometry to two Co2+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the Co2C5O4 cluster, there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a distorted trigonal non-coplanar geometry to three C+1.23+ atoms. There are a spread of Co–C bond distances ranging from 1.51–1.74 Å. In the second Co2+ site, Co2+ is bonded in a 3-coordinate geometry to three C+1.23+ atoms. There are a spread of Co–C bond distances ranging from 1.55–1.86 Å. There are five inequivalent C+1.23+ sites. In the first C+1.23+ site, C+1.23+ is bonded in a 2-coordinate geometry to two Co2+ atoms. In the second C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 0.99 Å. In the third C+1.23+ site, C+1.23+ is bonded in a distorted linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.22 Å. In the fourth C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.13 Å. In the fifth C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the Co5C10SO9 cluster, there are five inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 3-coordinate geometry to two C+1.23+ and one S2- atom. There is one shorter (1.78 Å) and one longer (1.81 Å) Co–C bond length. The Co–S bond length is 2.08 Å. In the second Co2+ site, Co2+ is bonded in a 3-coordinate geometry to two C+1.23+ and one S2- atom. There is one shorter (1.63 Å) and one longer (1.80 Å) Co–C bond length. The Co–S bond length is 2.27 Å. In the third Co2+ site, Co2+ is bonded in a 3-coordinate geometry to three C+1.23+ atoms. There are a spread of Co–C bond distances ranging from 1.63–1.75 Å. In the fourth Co2+ site, Co2+ is bonded in a 2-coordinate geometry to two C+1.23+ atoms. There is one shorter (1.71 Å) and one longer (1.86 Å) Co–C bond length. In the fifth Co2+ site, Co2+ is bonded in a distorted trigonal non-coplanar geometry to three C+1.23+ atoms. There are a spread of Co–C bond distances ranging from 1.39–1.81 Å. There are ten inequivalent C+1.23+ sites. In the first C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.09 Å. In the second C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C+1.23+ site, C+1.23+ is bonded in a distorted linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.18 Å. In the fourth C+1.23+ site, C+1.23+ is bonded in a 2-coordinate geometry to three Co2+ atoms. In the fifth C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.17 Å. In the sixth C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.17 Å. In the seventh C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.06 Å. In the eighth C+1.23+ site, C+1.23+ is bonded in a distorted linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.19 Å. In the ninth C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.12 Å. In the tenth C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.11 Å. S2- is bonded in a 3-coordinate geometry to two Co2+ and one O2- atom. The S–O bond length is 3.00 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ and one S2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom.« less

Publication Date:
Other Number(s):
mp-622901
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; Co6C13(SO6)2; C-Co-O-S
OSTI Identifier:
1278162
DOI:
10.17188/1278162

Citation Formats

The Materials Project. Materials Data on Co6C13(SO6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278162.
The Materials Project. Materials Data on Co6C13(SO6)2 by Materials Project. United States. doi:10.17188/1278162.
The Materials Project. 2020. "Materials Data on Co6C13(SO6)2 by Materials Project". United States. doi:10.17188/1278162. https://www.osti.gov/servlets/purl/1278162. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1278162,
title = {Materials Data on Co6C13(SO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Co2C5O4Co(CO)2Co2C2SO2Co5C10SO9(CSCoO)2(CO)5 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of five formaldehyde molecules, two CSCoO clusters, one Co(CO)2 cluster, one Co2C2SO2 cluster, one Co2C5O4 cluster, and one Co5C10SO9 cluster. In each CSCoO cluster, Co2+ is bonded in a 2-coordinate geometry to one C+1.23+ and one S2- atom. The Co–C bond length is 1.73 Å. The Co–S bond length is 1.81 Å. C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.15 Å. S2- is bonded in a distorted single-bond geometry to one Co2+ atom. O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the Co(CO)2 cluster, Co2+ is bonded in a distorted L-shaped geometry to two C+1.23+ atoms. There is one shorter (1.53 Å) and one longer (1.70 Å) Co–C bond length. There are two inequivalent C+1.23+ sites. In the first C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 0.98 Å. In the second C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the Co2C2SO2 cluster, there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a distorted bent 120 degrees geometry to one C+1.23+ and one S2- atom. The Co–C bond length is 1.76 Å. The Co–S bond length is 1.85 Å. In the second Co2+ site, Co2+ is bonded in a 2-coordinate geometry to one C+1.23+ and one S2- atom. The Co–C bond length is 1.84 Å. The Co–S bond length is 2.14 Å. There are two inequivalent C+1.23+ sites. In the first C+1.23+ site, C+1.23+ is bonded in a distorted linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.22 Å. In the second C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.17 Å. S2- is bonded in a 1-coordinate geometry to two Co2+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the Co2C5O4 cluster, there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a distorted trigonal non-coplanar geometry to three C+1.23+ atoms. There are a spread of Co–C bond distances ranging from 1.51–1.74 Å. In the second Co2+ site, Co2+ is bonded in a 3-coordinate geometry to three C+1.23+ atoms. There are a spread of Co–C bond distances ranging from 1.55–1.86 Å. There are five inequivalent C+1.23+ sites. In the first C+1.23+ site, C+1.23+ is bonded in a 2-coordinate geometry to two Co2+ atoms. In the second C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 0.99 Å. In the third C+1.23+ site, C+1.23+ is bonded in a distorted linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.22 Å. In the fourth C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.13 Å. In the fifth C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the Co5C10SO9 cluster, there are five inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 3-coordinate geometry to two C+1.23+ and one S2- atom. There is one shorter (1.78 Å) and one longer (1.81 Å) Co–C bond length. The Co–S bond length is 2.08 Å. In the second Co2+ site, Co2+ is bonded in a 3-coordinate geometry to two C+1.23+ and one S2- atom. There is one shorter (1.63 Å) and one longer (1.80 Å) Co–C bond length. The Co–S bond length is 2.27 Å. In the third Co2+ site, Co2+ is bonded in a 3-coordinate geometry to three C+1.23+ atoms. There are a spread of Co–C bond distances ranging from 1.63–1.75 Å. In the fourth Co2+ site, Co2+ is bonded in a 2-coordinate geometry to two C+1.23+ atoms. There is one shorter (1.71 Å) and one longer (1.86 Å) Co–C bond length. In the fifth Co2+ site, Co2+ is bonded in a distorted trigonal non-coplanar geometry to three C+1.23+ atoms. There are a spread of Co–C bond distances ranging from 1.39–1.81 Å. There are ten inequivalent C+1.23+ sites. In the first C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.09 Å. In the second C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C+1.23+ site, C+1.23+ is bonded in a distorted linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.18 Å. In the fourth C+1.23+ site, C+1.23+ is bonded in a 2-coordinate geometry to three Co2+ atoms. In the fifth C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.17 Å. In the sixth C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.17 Å. In the seventh C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.06 Å. In the eighth C+1.23+ site, C+1.23+ is bonded in a distorted linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.19 Å. In the ninth C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.12 Å. In the tenth C+1.23+ site, C+1.23+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.11 Å. S2- is bonded in a 3-coordinate geometry to two Co2+ and one O2- atom. The S–O bond length is 3.00 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ and one S2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.23+ atom.},
doi = {10.17188/1278162},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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