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Title: Materials Data on SnH58C16S4(N11O9)2 by Materials Project

Abstract

SnC6H22(N2O)4(CO(NH2)2)6(C2NH6S2O4)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two dimethanesulfonamide molecules, six urea molecules, and one SnC6H22(N2O)4 cluster. In the SnC6H22(N2O)4 cluster, Sn is bonded in an octahedral geometry to two equivalent C and four O atoms. Both Sn–C bond lengths are 2.13 Å. There are two shorter (2.27 Å) and two longer (2.30 Å) Sn–O bond lengths. There are three inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to two N and one O atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.29 Å. In the second C site, C is bonded in a distorted trigonal non-coplanar geometry to one Sn and three H atoms. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C site, C is bonded in a trigonal planar geometry to two N and one O atom. There is one shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. The C–O bond length is 1.29 Å. There are four inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometrymore » 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 (1.03 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 (1.02 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. Both N–H bond lengths are 1.02 Å. There are ten inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C 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 C atom. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Sn and one C atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Sn and one C atom.« less

Publication Date:
Other Number(s):
mp-558106
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; SnH58C16S4(N11O9)2; C-H-N-O-S-Sn
OSTI Identifier:
1270158
DOI:
10.17188/1270158

Citation Formats

The Materials Project. Materials Data on SnH58C16S4(N11O9)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270158.
The Materials Project. Materials Data on SnH58C16S4(N11O9)2 by Materials Project. United States. doi:10.17188/1270158.
The Materials Project. 2020. "Materials Data on SnH58C16S4(N11O9)2 by Materials Project". United States. doi:10.17188/1270158. https://www.osti.gov/servlets/purl/1270158. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1270158,
title = {Materials Data on SnH58C16S4(N11O9)2 by Materials Project},
author = {The Materials Project},
abstractNote = {SnC6H22(N2O)4(CO(NH2)2)6(C2NH6S2O4)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two dimethanesulfonamide molecules, six urea molecules, and one SnC6H22(N2O)4 cluster. In the SnC6H22(N2O)4 cluster, Sn is bonded in an octahedral geometry to two equivalent C and four O atoms. Both Sn–C bond lengths are 2.13 Å. There are two shorter (2.27 Å) and two longer (2.30 Å) Sn–O bond lengths. There are three inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to two N and one O atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.29 Å. In the second C site, C is bonded in a distorted trigonal non-coplanar geometry to one Sn and three H atoms. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C site, C is bonded in a trigonal planar geometry to two N and one O atom. There is one shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. The C–O bond length is 1.29 Å. There are four 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 (1.03 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 (1.02 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. Both N–H bond lengths are 1.02 Å. There are ten inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C 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 C atom. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Sn and one C atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Sn and one C atom.},
doi = {10.17188/1270158},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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