Materials Data on S3N2Cl by Materials Project

doi:10.17188/1203678

Title: Materials Data on S3N2Cl by Materials Project

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Abstract

N2S3Cl crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S+1.67- atoms. There is one shorter (1.58 Å) and one longer (1.62 Å) N–S bond length. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S+1.67- atoms. There is one shorter (1.58 Å) and one longer (1.62 Å) N–S bond length. There are three inequivalent S+1.67- sites. In the first S+1.67- site, S+1.67- is bonded in a distorted single-bond geometry to one N3+ and two equivalent Cl1- atoms. There are one shorter (2.85 Å) and one longer (3.26 Å) S–Cl bond lengths. In the second S+1.67- site, S+1.67- is bonded in a water-like geometry to two N3+ and two equivalent Cl1- atoms. There are one shorter (3.26 Å) and one longer (3.48 Å) S–Cl bond lengths. In the third S+1.67- site, S+1.67- is bonded in a distorted single-bond geometry to one N3+ and two equivalent Cl1- atoms. There are one shorter (2.81 Å) and one longer (3.58 Å) S–Cl bond lengths. Cl1- is bonded in a 6-coordinate geometry tomore » six S+1.67- atoms.« less

Authors:: The Materials Project

Publication Date:: Fri May 01 00:00:00 EDT 2020

Other Number(s):: mp-29311

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; S3N2Cl; Cl-N-S

OSTI Identifier:: 1203678

DOI:: https://doi.org/10.17188/1203678

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                    The Materials Project. Materials Data on S3N2Cl by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203678.

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                    The Materials Project. Materials Data on S3N2Cl by Materials Project.  United States.  doi:https://doi.org/10.17188/1203678

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                    The Materials Project. 2020.  
"Materials Data on S3N2Cl by Materials Project".  United States.  doi:https://doi.org/10.17188/1203678.  https://www.osti.gov/servlets/purl/1203678. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1203678,

  title        = {Materials Data on S3N2Cl by Materials Project},

  author       = {The Materials Project},

  abstractNote = {N2S3Cl crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S+1.67- atoms. There is one shorter (1.58 Å) and one longer (1.62 Å) N–S bond length. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S+1.67- atoms. There is one shorter (1.58 Å) and one longer (1.62 Å) N–S bond length. There are three inequivalent S+1.67- sites. In the first S+1.67- site, S+1.67- is bonded in a distorted single-bond geometry to one N3+ and two equivalent Cl1- atoms. There are one shorter (2.85 Å) and one longer (3.26 Å) S–Cl bond lengths. In the second S+1.67- site, S+1.67- is bonded in a water-like geometry to two N3+ and two equivalent Cl1- atoms. There are one shorter (3.26 Å) and one longer (3.48 Å) S–Cl bond lengths. In the third S+1.67- site, S+1.67- is bonded in a distorted single-bond geometry to one N3+ and two equivalent Cl1- atoms. There are one shorter (2.81 Å) and one longer (3.58 Å) S–Cl bond lengths. Cl1- is bonded in a 6-coordinate geometry to six S+1.67- atoms.},

  doi          = {10.17188/1203678},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 00:00:00 EDT 2020},

  month        = {Fri May 01 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1203678

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