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Title: Materials Data on SnC8(S3N)2 by Materials Project

Abstract

(C)4(C2N)2SnC10(N2S5)2(SnC7NS6)2SnS2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of four aziridine molecules; eight methane molecules; two SnC10(N2S5)2 clusters; two SnS2 clusters; and two SnC7NS6 ribbons oriented in the (0, 1, 0) direction. In each SnC10(N2S5)2 cluster, Sn2+ is bonded in an octahedral geometry to six S2- atoms. There are four shorter (2.99 Å) and two longer (3.00 Å) Sn–S bond lengths. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a 1-coordinate geometry to one N3- and one S2- atom. The C–N bond length is 1.43 Å. The C–S bond length is 1.64 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one S2- atom. The C–S bond length is 1.64 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.39 Å. N3- is bonded in a 3-coordinate geometry to two C2+ and one S2- atom. The N–S bond length is 1.64 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one C2+more » atom. In the second S2- site, S2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one C2+ atom. In the third S2- site, S2- is bonded in a single-bond geometry to one N3- atom. In each SnS2 cluster, Sn2+ is bonded in a linear geometry to two equivalent S2- atoms. Both Sn–S bond lengths are 2.24 Å. S2- is bonded in a distorted single-bond geometry to one Sn2+ atom. In each SnC7NS6 ribbon, Sn2+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.67–2.97 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted single-bond geometry to one C2+ atom. The C–C bond length is 1.31 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.30 Å. In the third C2+ site, C2+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond length is 1.64 Å. In the fourth C2+ site, C2+ is bonded in a linear geometry to one C2+ and one S2- atom. The C–S bond length is 1.57 Å. N3- is bonded in a trigonal planar geometry to one C2+ and two equivalent S2- atoms. Both N–S bond lengths are 1.72 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Sn2+ and one C2+ atom. In the second S2- site, S2- is bonded in a distorted water-like geometry to one Sn2+ and one N3- atom. In the third S2- site, S2- is bonded in a water-like geometry to one Sn2+ and one C2+ atom.« less

Publication Date:
Other Number(s):
mp-1198367
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; SnC8(S3N)2; C-N-S-Sn
OSTI Identifier:
1667115
DOI:
https://doi.org/10.17188/1667115

Citation Formats

The Materials Project. Materials Data on SnC8(S3N)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1667115.
The Materials Project. Materials Data on SnC8(S3N)2 by Materials Project. United States. doi:https://doi.org/10.17188/1667115
The Materials Project. 2020. "Materials Data on SnC8(S3N)2 by Materials Project". United States. doi:https://doi.org/10.17188/1667115. https://www.osti.gov/servlets/purl/1667115. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1667115,
title = {Materials Data on SnC8(S3N)2 by Materials Project},
author = {The Materials Project},
abstractNote = {(C)4(C2N)2SnC10(N2S5)2(SnC7NS6)2SnS2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of four aziridine molecules; eight methane molecules; two SnC10(N2S5)2 clusters; two SnS2 clusters; and two SnC7NS6 ribbons oriented in the (0, 1, 0) direction. In each SnC10(N2S5)2 cluster, Sn2+ is bonded in an octahedral geometry to six S2- atoms. There are four shorter (2.99 Å) and two longer (3.00 Å) Sn–S bond lengths. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a 1-coordinate geometry to one N3- and one S2- atom. The C–N bond length is 1.43 Å. The C–S bond length is 1.64 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one S2- atom. The C–S bond length is 1.64 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.39 Å. N3- is bonded in a 3-coordinate geometry to two C2+ and one S2- atom. The N–S bond length is 1.64 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one C2+ atom. In the second S2- site, S2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one C2+ atom. In the third S2- site, S2- is bonded in a single-bond geometry to one N3- atom. In each SnS2 cluster, Sn2+ is bonded in a linear geometry to two equivalent S2- atoms. Both Sn–S bond lengths are 2.24 Å. S2- is bonded in a distorted single-bond geometry to one Sn2+ atom. In each SnC7NS6 ribbon, Sn2+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.67–2.97 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted single-bond geometry to one C2+ atom. The C–C bond length is 1.31 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.30 Å. In the third C2+ site, C2+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond length is 1.64 Å. In the fourth C2+ site, C2+ is bonded in a linear geometry to one C2+ and one S2- atom. The C–S bond length is 1.57 Å. N3- is bonded in a trigonal planar geometry to one C2+ and two equivalent S2- atoms. Both N–S bond lengths are 1.72 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Sn2+ and one C2+ atom. In the second S2- site, S2- is bonded in a distorted water-like geometry to one Sn2+ and one N3- atom. In the third S2- site, S2- is bonded in a water-like geometry to one Sn2+ and one C2+ atom.},
doi = {10.17188/1667115},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}