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Title: Materials Data on H9C3SeSN2Cl by Materials Project

Abstract

CH3C2N2H6SeSCl crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two methane molecules and one C2N2H6SeSCl cluster. In the C2N2H6SeSCl cluster, there are two inequivalent C+0.67+ sites. In the first C+0.67+ site, C+0.67+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.79 Å. In the second C+0.67+ site, C+0.67+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.79 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.90 Å. The N–S bond length is 1.57 Å. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.84 Å. The N–S bond length is 1.59 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In themore » second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. Se2- is bonded in a distorted water-like geometry to two N3- and one Cl1- atom. The Se–Cl bond length is 2.97 Å. S2- is bonded in a distorted tetrahedral geometry to two C+0.67+ and two N3- atoms. Cl1- is bonded in a single-bond geometry to one Se2- atom.« less

Publication Date:
Other Number(s):
mp-558541
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; H9C3SeSN2Cl; C-Cl-H-N-S-Se
OSTI Identifier:
1270383
DOI:
10.17188/1270383

Citation Formats

The Materials Project. Materials Data on H9C3SeSN2Cl by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270383.
The Materials Project. Materials Data on H9C3SeSN2Cl by Materials Project. United States. doi:10.17188/1270383.
The Materials Project. 2020. "Materials Data on H9C3SeSN2Cl by Materials Project". United States. doi:10.17188/1270383. https://www.osti.gov/servlets/purl/1270383. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1270383,
title = {Materials Data on H9C3SeSN2Cl by Materials Project},
author = {The Materials Project},
abstractNote = {CH3C2N2H6SeSCl crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two methane molecules and one C2N2H6SeSCl cluster. In the C2N2H6SeSCl cluster, there are two inequivalent C+0.67+ sites. In the first C+0.67+ site, C+0.67+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.79 Å. In the second C+0.67+ site, C+0.67+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.79 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.90 Å. The N–S bond length is 1.57 Å. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.84 Å. The N–S bond length is 1.59 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. Se2- is bonded in a distorted water-like geometry to two N3- and one Cl1- atom. The Se–Cl bond length is 2.97 Å. S2- is bonded in a distorted tetrahedral geometry to two C+0.67+ and two N3- atoms. Cl1- is bonded in a single-bond geometry to one Se2- atom.},
doi = {10.17188/1270383},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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