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Title: Materials Data on MnH21C7S3N by Materials Project

Abstract

MnC5NH14S2CH3H2CSH2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four hydrogen molecules, two hydrogen carbon molecules, two H2CS clusters, and two MnC5NH14S2 clusters. In each H2CS cluster, C2- is bonded in a single-bond geometry to two H1+ atoms. There is one shorter (0.65 Å) and one longer (1.74 Å) C–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- and one S2- atom. The H–S bond length is 1.49 Å. S2- is bonded in a 1-coordinate geometry to one H1+ atom. In each MnC5NH14S2 cluster, Mn2+ is bonded in a 3-coordinate geometry to one C2- and two S2- atoms. The Mn–C bond length is 2.36 Å. There are one shorter (1.85 Å) and one longer (2.33 Å) Mn–S bond lengths. There are five inequivalent C2- sites. In the first C2- site, C2- is bonded in a 2-coordinate geometry to one N3- and two H1+ atoms. The C–N bond length is 1.73 Å. There is one shorter (1.12 Å) and one longer (1.58 Å) C–Hmore » bond length. In the second C2- site, C2- is bonded in a 2-coordinate geometry to four H1+ atoms. There are a spread of C–H bond distances ranging from 0.90–1.68 Å. In the third C2- site, C2- is bonded in a 1-coordinate geometry to one N3- and two H1+ atoms. The C–N bond length is 1.54 Å. There is one shorter (1.26 Å) and one longer (1.61 Å) C–H bond length. In the fourth C2- site, C2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and two H1+ atoms. There is one shorter (0.99 Å) and one longer (1.25 Å) C–H bond length. In the fifth C2- site, C2- is bonded in a 2-coordinate geometry to four H1+ atoms. There are a spread of C–H bond distances ranging from 1.18–1.81 Å. N3- is bonded in a 1-coordinate geometry to two C2- and two H1+ atoms. There is one shorter (1.27 Å) and one longer (1.62 Å) N–H bond length. There are fourteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. The H–H bond length is 1.24 Å. In the second H1+ site, H1+ is bonded in a water-like geometry to one C2- and one N3- atom. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a bent 150 degrees geometry to two C2- atoms. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a 1-coordinate geometry to one C2-, one H1+, and one S2- atom. The H–H bond length is 1.18 Å. The H–S bond length is 1.78 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a distorted single-bond geometry to one C2- and one H1+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eleventh H1+ site, H1+ is bonded in a bent 120 degrees geometry to two C2- atoms. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourteenth H1+ site, H1+ is bonded in a 1-coordinate geometry to one C2- and one H1+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Mn2+ and one H1+ atom. In the second S2- site, S2- is bonded in a single-bond geometry to one Mn2+ atom.« less

Publication Date:
Other Number(s):
mp-557785
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; MnH21C7S3N; C-H-Mn-N-S
OSTI Identifier:
1270009
DOI:
10.17188/1270009

Citation Formats

The Materials Project. Materials Data on MnH21C7S3N by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1270009.
The Materials Project. Materials Data on MnH21C7S3N by Materials Project. United States. doi:10.17188/1270009.
The Materials Project. 2014. "Materials Data on MnH21C7S3N by Materials Project". United States. doi:10.17188/1270009. https://www.osti.gov/servlets/purl/1270009. Pub date:Fri Mar 07 00:00:00 EST 2014
@article{osti_1270009,
title = {Materials Data on MnH21C7S3N by Materials Project},
author = {The Materials Project},
abstractNote = {MnC5NH14S2CH3H2CSH2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four hydrogen molecules, two hydrogen carbon molecules, two H2CS clusters, and two MnC5NH14S2 clusters. In each H2CS cluster, C2- is bonded in a single-bond geometry to two H1+ atoms. There is one shorter (0.65 Å) and one longer (1.74 Å) C–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- and one S2- atom. The H–S bond length is 1.49 Å. S2- is bonded in a 1-coordinate geometry to one H1+ atom. In each MnC5NH14S2 cluster, Mn2+ is bonded in a 3-coordinate geometry to one C2- and two S2- atoms. The Mn–C bond length is 2.36 Å. There are one shorter (1.85 Å) and one longer (2.33 Å) Mn–S bond lengths. There are five inequivalent C2- sites. In the first C2- site, C2- is bonded in a 2-coordinate geometry to one N3- and two H1+ atoms. The C–N bond length is 1.73 Å. There is one shorter (1.12 Å) and one longer (1.58 Å) C–H bond length. In the second C2- site, C2- is bonded in a 2-coordinate geometry to four H1+ atoms. There are a spread of C–H bond distances ranging from 0.90–1.68 Å. In the third C2- site, C2- is bonded in a 1-coordinate geometry to one N3- and two H1+ atoms. The C–N bond length is 1.54 Å. There is one shorter (1.26 Å) and one longer (1.61 Å) C–H bond length. In the fourth C2- site, C2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and two H1+ atoms. There is one shorter (0.99 Å) and one longer (1.25 Å) C–H bond length. In the fifth C2- site, C2- is bonded in a 2-coordinate geometry to four H1+ atoms. There are a spread of C–H bond distances ranging from 1.18–1.81 Å. N3- is bonded in a 1-coordinate geometry to two C2- and two H1+ atoms. There is one shorter (1.27 Å) and one longer (1.62 Å) N–H bond length. There are fourteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. The H–H bond length is 1.24 Å. In the second H1+ site, H1+ is bonded in a water-like geometry to one C2- and one N3- atom. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a bent 150 degrees geometry to two C2- atoms. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a 1-coordinate geometry to one C2-, one H1+, and one S2- atom. The H–H bond length is 1.18 Å. The H–S bond length is 1.78 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a distorted single-bond geometry to one C2- and one H1+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eleventh H1+ site, H1+ is bonded in a bent 120 degrees geometry to two C2- atoms. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourteenth H1+ site, H1+ is bonded in a 1-coordinate geometry to one C2- and one H1+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Mn2+ and one H1+ atom. In the second S2- site, S2- is bonded in a single-bond geometry to one Mn2+ atom.},
doi = {10.17188/1270009},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {3}
}

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