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Title: Materials Data on Co2H32WC8S8(N5O3)4 by Materials Project

Abstract

WCoC4H16S4(N3O)3CoC4H16(N2S)4(NO3)3 crystallizes in the monoclinic Pc space group. The structure is zero-dimensional and consists of six nitric acid molecules, two CoC4H16(N2S)4 clusters, and two WCoC4H16S4(N3O)3 clusters. In each CoC4H16(N2S)4 cluster, Co is bonded in a distorted tetrahedral geometry to four S atoms. There are a spread of Co–S bond distances ranging from 2.31–2.33 Å. There are four inequivalent C sites. In the first C site, C is bonded in a distorted trigonal planar geometry to two N and one S atom. Both C–N bond lengths are 1.33 Å. The C–S bond length is 1.75 Å. In the second C site, C is bonded in a distorted trigonal planar geometry to two N and one S atom. Both C–N bond lengths are 1.33 Å. The C–S bond length is 1.73 Å. In the third C site, C is bonded in a distorted trigonal planar geometry to two N and one S atom. Both C–N bond lengths are 1.33 Å. The C–S bond length is 1.74 Å. In the fourth C site, C is bonded in a distorted trigonal planar geometry to two N and one S atom. Both C–N bond lengths are 1.33 Å. The C–S bond length is 1.73 Å.more » There are eight inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to one C and two H atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N site, N is bonded in a trigonal planar geometry to one C and two H atoms. There is one shorter (1.02 Å) and one longer (1.04 Å) N–H bond length. In the third N site, N is bonded in a trigonal planar geometry to one C and two H atoms. There is one shorter (1.01 Å) and one longer (1.03 Å) N–H bond length. In the fourth N site, N is bonded in a trigonal planar geometry to one C and two H atoms. There is one shorter (1.01 Å) and one longer (1.04 Å) N–H bond length. In the fifth N site, N is bonded in a trigonal planar geometry to one C and two H atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the sixth N site, N is bonded in a trigonal planar geometry to one C and two H atoms. There is one shorter (1.01 Å) and one longer (1.03 Å) N–H bond length. In the seventh N site, N is bonded in a trigonal planar geometry to one C and two H atoms. There is one shorter (1.01 Å) and one longer (1.03 Å) N–H bond length. In the eighth N site, N is bonded in a trigonal planar geometry to one C and two H atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are sixteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one N atom. In the second H site, H is bonded in a single-bond geometry to one N atom. In the third H site, H is bonded in a single-bond geometry to one N atom. In the fourth H site, H is bonded in a single-bond geometry to one N atom. In the fifth H site, H is bonded in a single-bond geometry to one N atom. In the sixth H site, H is bonded in a single-bond geometry to one N atom. In the seventh H site, H is bonded in a single-bond geometry to one N atom. In the eighth H site, H is bonded in a single-bond geometry to one N atom. In the ninth H site, H is bonded in a single-bond geometry to one N atom. In the tenth H site, H is bonded in a single-bond geometry to one N atom. In the eleventh H site, H is bonded in a single-bond geometry to one N atom. In the twelfth H site, H is bonded in a single-bond geometry to one N atom. In the thirteenth H site, H is bonded in a single-bond geometry to one N atom. In the fourteenth H site, H is bonded in a single-bond geometry to one N atom. In the fifteenth H site, H is bonded in a single-bond geometry to one N atom. In the sixteenth H site, H is bonded in a single-bond geometry to one N atom. There are four inequivalent S sites. In the first S site, S is bonded in a bent 120 degrees geometry to one Co and one C atom. In the second S site, S is bonded in a water-like geometry to one Co and one C atom. In the third S site, S is bonded in a water-like geometry to one Co and one C atom. In the fourth S site, S is bonded in a water-like geometry to one Co and one C atom. In each WCoC4H16S4(N3O)3 cluster, W is bonded in a distorted single-bond geometry to one S and one O atom. The W–S bond length is 2.73 Å. The W–O bond length is 2.22 Å. Co is bonded in a tetrahedral geometry to four S atoms. There are a spread of Co–S bond distances ranging from 2.30–2.41 Å. There are four inequivalent C sites. In the first C site, C is bonded in a distorted trigonal planar geometry to two N and one S atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–S bond length is 1.73 Å. In the second C site, C is bonded in a distorted trigonal planar geometry to two N and one S atom. There is one shorter (1.33 Å) and one longer (1.44 Å) C–N bond length. The C–S bond length is 1.68 Å. In the third C site, C is bonded in a distorted trigonal planar geometry to two N and one S atom. Both C–N bond lengths are 1.33 Å. The C–S bond length is 1.74 Å. In the fourth C site, C is bonded in a distorted trigonal planar geometry to two N and one S atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.72 Å. There are nine inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to one C and two H atoms. There is one shorter (1.01 Å) and one longer (1.03 Å) N–H bond length. In the second N site, N is bonded in a trigonal planar geometry to one C and two H atoms. Both N–H bond lengths are 1.02 Å. In the third N site, N is bonded in a trigonal planar geometry to one C and two H atoms. There is one shorter (1.01 Å) and one longer (1.03 Å) N–H bond length. In the fourth N site, N is bonded in a trigonal planar geometry to one C and two H atoms. There is one shorter (1.01 Å) and one longer (1.03 Å) N–H bond length. In the fifth N site, N is bonded in a trigonal planar geometry to one C and two H atoms. Both N–H bond lengths are 1.02 Å. In the sixth N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.32 Å. In the seventh N site, N is bonded in a trigonal planar geometry to one C and two H atoms. Both N–H bond lengths are 1.02 Å. In the eighth N site, N is bonded in a trigonal non-coplanar geometry to one C and two H atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the ninth N site, N is bonded in a trigonal planar geometry to one C and two H atoms. Both N–H bond lengths are 1.02 Å. There are sixteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one N atom. In the second H site, H is bonded in a single-bond geometry to one N atom. In the third H site, H is bonded in a single-bond geometry to one N atom. In the fourth H site, H is bonded in a single-bond geometry to one N atom. In the fifth H site, H is bonded in a single-bond geometry to one N atom. In the sixth H site, H is bonded in a single-bond geometry to one N atom. In the seventh H site, H is bonded in a single-bond geometry to one N atom. In the eighth H site, H is bonded in a single-bond geometry to one N atom. In the ninth H site, H is bonded in a single-bond geometry to one N atom. In the tenth H site, H is bonded in a single-bond geometry to one N atom. In the eleventh H site, H is bonded in a single-bond geometry to one N atom. In the twelfth H site, H is bonded in a single-bond geometry to one N atom. In the thirteenth H site, H is bonded in a single-bond geometry to one N atom. In the fourteenth H site, H is bonded in a single-bond geometry to one N atom. In the fifteenth H site, H is bonded in a single-bond geometry to one N atom. In the sixteenth H site, H is bonded in a single-bond geometry to one N atom. There are four inequivalent S sites. In the first S site, S is bonded in a distorted trigonal non-coplanar geometry to one W, one Co, and one C atom. In the second S site, S is bonded in a water-like geometry to one Co and one C atom. In the third S site, S is bonded in a water-like geometry to one Co and one C atom. In the fourth S site, S is bonded in a water-like geometry to one Co and one C atom. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one W and one N atom. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a single-bond geometry to one N atom.« less

Publication Date:
Other Number(s):
mp-1215099
DOE Contract Number:  
AC02-05CH11231
Research Org.:
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Collaborations:
The Materials Project; MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE; C-Co-H-N-O-S-W; Co2H32WC8S8(N5O3)4; crystal structure
OSTI Identifier:
1699173
DOI:
https://doi.org/10.17188/1699173

Citation Formats

Materials Data on Co2H32WC8S8(N5O3)4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1699173.
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Materials Data on Co2H32WC8S8(N5O3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1699173
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2019. "Materials Data on Co2H32WC8S8(N5O3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1699173. https://www.osti.gov/servlets/purl/1699173. Pub date:Sat Jan 12 04:00:00 UTC 2019
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@article{osti_1699173,
title = {Materials Data on Co2H32WC8S8(N5O3)4 by Materials Project},
abstractNote = {WCoC4H16S4(N3O)3CoC4H16(N2S)4(NO3)3 crystallizes in the monoclinic Pc space group. The structure is zero-dimensional and consists of six nitric acid molecules, two CoC4H16(N2S)4 clusters, and two WCoC4H16S4(N3O)3 clusters. In each CoC4H16(N2S)4 cluster, Co is bonded in a distorted tetrahedral geometry to four S atoms. There are a spread of Co–S bond distances ranging from 2.31–2.33 Å. There are four inequivalent C sites. In the first C site, C is bonded in a distorted trigonal planar geometry to two N and one S atom. Both C–N bond lengths are 1.33 Å. The C–S bond length is 1.75 Å. In the second C site, C is bonded in a distorted trigonal planar geometry to two N and one S atom. Both C–N bond lengths are 1.33 Å. The C–S bond length is 1.73 Å. In the third C site, C is bonded in a distorted trigonal planar geometry to two N and one S atom. Both C–N bond lengths are 1.33 Å. The C–S bond length is 1.74 Å. In the fourth C site, C is bonded in a distorted trigonal planar geometry to two N and one S atom. Both C–N bond lengths are 1.33 Å. The C–S bond length is 1.73 Å. There are eight inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to one C and two H atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N site, N is bonded in a trigonal planar geometry to one C and two H atoms. There is one shorter (1.02 Å) and one longer (1.04 Å) N–H bond length. In the third N site, N is bonded in a trigonal planar geometry to one C and two H atoms. There is one shorter (1.01 Å) and one longer (1.03 Å) N–H bond length. In the fourth N site, N is bonded in a trigonal planar geometry to one C and two H atoms. There is one shorter (1.01 Å) and one longer (1.04 Å) N–H bond length. In the fifth N site, N is bonded in a trigonal planar geometry to one C and two H atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the sixth N site, N is bonded in a trigonal planar geometry to one C and two H atoms. There is one shorter (1.01 Å) and one longer (1.03 Å) N–H bond length. In the seventh N site, N is bonded in a trigonal planar geometry to one C and two H atoms. There is one shorter (1.01 Å) and one longer (1.03 Å) N–H bond length. In the eighth N site, N is bonded in a trigonal planar geometry to one C and two H atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are sixteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one N atom. In the second H site, H is bonded in a single-bond geometry to one N atom. In the third H site, H is bonded in a single-bond geometry to one N atom. In the fourth H site, H is bonded in a single-bond geometry to one N atom. In the fifth H site, H is bonded in a single-bond geometry to one N atom. In the sixth H site, H is bonded in a single-bond geometry to one N atom. In the seventh H site, H is bonded in a single-bond geometry to one N atom. In the eighth H site, H is bonded in a single-bond geometry to one N atom. In the ninth H site, H is bonded in a single-bond geometry to one N atom. In the tenth H site, H is bonded in a single-bond geometry to one N atom. In the eleventh H site, H is bonded in a single-bond geometry to one N atom. In the twelfth H site, H is bonded in a single-bond geometry to one N atom. In the thirteenth H site, H is bonded in a single-bond geometry to one N atom. In the fourteenth H site, H is bonded in a single-bond geometry to one N atom. In the fifteenth H site, H is bonded in a single-bond geometry to one N atom. In the sixteenth H site, H is bonded in a single-bond geometry to one N atom. There are four inequivalent S sites. In the first S site, S is bonded in a bent 120 degrees geometry to one Co and one C atom. In the second S site, S is bonded in a water-like geometry to one Co and one C atom. In the third S site, S is bonded in a water-like geometry to one Co and one C atom. In the fourth S site, S is bonded in a water-like geometry to one Co and one C atom. In each WCoC4H16S4(N3O)3 cluster, W is bonded in a distorted single-bond geometry to one S and one O atom. The W–S bond length is 2.73 Å. The W–O bond length is 2.22 Å. Co is bonded in a tetrahedral geometry to four S atoms. There are a spread of Co–S bond distances ranging from 2.30–2.41 Å. There are four inequivalent C sites. In the first C site, C is bonded in a distorted trigonal planar geometry to two N and one S atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–S bond length is 1.73 Å. In the second C site, C is bonded in a distorted trigonal planar geometry to two N and one S atom. There is one shorter (1.33 Å) and one longer (1.44 Å) C–N bond length. The C–S bond length is 1.68 Å. In the third C site, C is bonded in a distorted trigonal planar geometry to two N and one S atom. Both C–N bond lengths are 1.33 Å. The C–S bond length is 1.74 Å. In the fourth C site, C is bonded in a distorted trigonal planar geometry to two N and one S atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.72 Å. There are nine inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to one C and two H atoms. There is one shorter (1.01 Å) and one longer (1.03 Å) N–H bond length. In the second N site, N is bonded in a trigonal planar geometry to one C and two H atoms. Both N–H bond lengths are 1.02 Å. In the third N site, N is bonded in a trigonal planar geometry to one C and two H atoms. There is one shorter (1.01 Å) and one longer (1.03 Å) N–H bond length. In the fourth N site, N is bonded in a trigonal planar geometry to one C and two H atoms. There is one shorter (1.01 Å) and one longer (1.03 Å) N–H bond length. In the fifth N site, N is bonded in a trigonal planar geometry to one C and two H atoms. Both N–H bond lengths are 1.02 Å. In the sixth N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.32 Å. In the seventh N site, N is bonded in a trigonal planar geometry to one C and two H atoms. Both N–H bond lengths are 1.02 Å. In the eighth N site, N is bonded in a trigonal non-coplanar geometry to one C and two H atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the ninth N site, N is bonded in a trigonal planar geometry to one C and two H atoms. Both N–H bond lengths are 1.02 Å. There are sixteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one N atom. In the second H site, H is bonded in a single-bond geometry to one N atom. In the third H site, H is bonded in a single-bond geometry to one N atom. In the fourth H site, H is bonded in a single-bond geometry to one N atom. In the fifth H site, H is bonded in a single-bond geometry to one N atom. In the sixth H site, H is bonded in a single-bond geometry to one N atom. In the seventh H site, H is bonded in a single-bond geometry to one N atom. In the eighth H site, H is bonded in a single-bond geometry to one N atom. In the ninth H site, H is bonded in a single-bond geometry to one N atom. In the tenth H site, H is bonded in a single-bond geometry to one N atom. In the eleventh H site, H is bonded in a single-bond geometry to one N atom. In the twelfth H site, H is bonded in a single-bond geometry to one N atom. In the thirteenth H site, H is bonded in a single-bond geometry to one N atom. In the fourteenth H site, H is bonded in a single-bond geometry to one N atom. In the fifteenth H site, H is bonded in a single-bond geometry to one N atom. In the sixteenth H site, H is bonded in a single-bond geometry to one N atom. There are four inequivalent S sites. In the first S site, S is bonded in a distorted trigonal non-coplanar geometry to one W, one Co, and one C atom. In the second S site, S is bonded in a water-like geometry to one Co and one C atom. In the third S site, S is bonded in a water-like geometry to one Co and one C atom. In the fourth S site, S is bonded in a water-like geometry to one Co and one C atom. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one W and one N atom. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a single-bond geometry to one N atom.},
doi = {10.17188/1699173},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}
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DOI: https://doi.org/10.17188/1699173
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