Materials Data on Se2S(NCl)2 by Materials Project

doi:10.17188/1270732

Title: Materials Data on Se2S(NCl)2 by Materials Project

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Abstract

Se2S(NCl)2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two Se2S(NCl)2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.82 Å. The N–S bond length is 1.58 Å. In the second N4+ site, N4+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.80 Å. The N–S bond length is 1.56 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a single-bond geometry to one N4+ and one Se2- atom. The Se–Se bond length is 2.44 Å. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to one N4+, one Se2-, and four Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.42–3.48 Å. S2- is bonded in a bent 120 degrees geometry to two N4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalentmore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-559231

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; Se2S(NCl)2; Cl-N-S-Se

OSTI Identifier:: 1270732

DOI:: https://doi.org/10.17188/1270732

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                    The Materials Project. Materials Data on Se2S(NCl)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270732.

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                    The Materials Project. Materials Data on Se2S(NCl)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1270732

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                    The Materials Project. 2020.  
"Materials Data on Se2S(NCl)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1270732.  https://www.osti.gov/servlets/purl/1270732. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1270732,

  title        = {Materials Data on Se2S(NCl)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Se2S(NCl)2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two Se2S(NCl)2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.82 Å. The N–S bond length is 1.58 Å. In the second N4+ site, N4+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.80 Å. The N–S bond length is 1.56 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a single-bond geometry to one N4+ and one Se2- atom. The Se–Se bond length is 2.44 Å. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to one N4+, one Se2-, and four Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.42–3.48 Å. S2- is bonded in a bent 120 degrees geometry to two N4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Se2- atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Se2- atoms.},

  doi          = {10.17188/1270732},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1270732

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Materials Data on Se2S(NCl)2 by Materials Project

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Se2S(NCl)2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two Se2S(NCl)2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.82 Å. The N–S bond length is 1.58 Å. In the second N4+ site, N4+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.81 Å. The N–S bond length is 1.56more »« less
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