Materials Data on H9C3SeSN2Cl by Materials Project

doi:10.17188/1270383

Title: Materials Data on H9C3SeSN2Cl by Materials Project

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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 »« less

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-558541

DOE Contract Number:: AC02-05CH11231; EDCBEE

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)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; H9C3SeSN2Cl; C-Cl-H-N-S-Se

OSTI Identifier:: 1270383

DOI:: https://doi.org/10.17188/1270383

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                    The Materials Project. Materials Data on H9C3SeSN2Cl by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270383.

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                    The Materials Project. Materials Data on H9C3SeSN2Cl by Materials Project.  United States.  doi:https://doi.org/10.17188/1270383

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                    The Materials Project. 2020.  
"Materials Data on H9C3SeSN2Cl by Materials Project".  United States.  doi:https://doi.org/10.17188/1270383.  https://www.osti.gov/servlets/purl/1270383. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@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         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1270383

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