Materials Data on Se2SN2Cl by Materials Project

doi:10.17188/1278922

Title: Materials Data on Se2SN2Cl by Materials Project

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Abstract

N2Se2SCl crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four N2Se2SCl ribbons oriented in the (1, 0, 0) direction. there are two inequivalent N+0.50+ sites. In the first N+0.50+ site, N+0.50+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.57 Å. In the second N+0.50+ site, N+0.50+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.57 Å. There are two inequivalent Se1+ sites. In the first Se1+ site, Se1+ is bonded in a 1-coordinate geometry to one Cl1- atom. The Se–Cl bond length is 2.90 Å. In the second Se1+ site, Se1+ is bonded in a 1-coordinate geometry to one Cl1- atom. The Se–Cl bond length is 2.91 Å. S2- is bonded in a bent 120 degrees geometry to two N+0.50+ and two equivalent Cl1- atoms. There are one shorter (3.46 Å) and one longer (3.60 Å) S–Cl bond lengths. Cl1- is bonded in a 4-coordinate geometry to two Se1+ and two equivalent S2- atoms.

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-628633

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; Se2SN2Cl; Cl-N-S-Se

OSTI Identifier:: 1278922

DOI:: https://doi.org/10.17188/1278922

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                    The Materials Project. Materials Data on Se2SN2Cl by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1278922.

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                    The Materials Project. Materials Data on Se2SN2Cl by Materials Project.  United States.  doi:https://doi.org/10.17188/1278922

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                    The Materials Project. 2020.  
"Materials Data on Se2SN2Cl by Materials Project".  United States.  doi:https://doi.org/10.17188/1278922.  https://www.osti.gov/servlets/purl/1278922. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1278922,

  title        = {Materials Data on Se2SN2Cl by Materials Project},

  author       = {The Materials Project},

  abstractNote = {N2Se2SCl crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four N2Se2SCl ribbons oriented in the (1, 0, 0) direction. there are two inequivalent N+0.50+ sites. In the first N+0.50+ site, N+0.50+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.57 Å. In the second N+0.50+ site, N+0.50+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.57 Å. There are two inequivalent Se1+ sites. In the first Se1+ site, Se1+ is bonded in a 1-coordinate geometry to one Cl1- atom. The Se–Cl bond length is 2.90 Å. In the second Se1+ site, Se1+ is bonded in a 1-coordinate geometry to one Cl1- atom. The Se–Cl bond length is 2.91 Å. S2- is bonded in a bent 120 degrees geometry to two N+0.50+ and two equivalent Cl1- atoms. There are one shorter (3.46 Å) and one longer (3.60 Å) S–Cl bond lengths. Cl1- is bonded in a 4-coordinate geometry to two Se1+ and two equivalent S2- atoms.},

  doi          = {10.17188/1278922},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1278922

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