Materials Data on S6N5O4 by Materials Project

doi:10.17188/1705606

Title: Materials Data on S6N5O4 by Materials Project

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Abstract

N2N3S6O4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four nitrogen molecules and two N3S6O4 ribbons oriented in the (1, 0, 0) direction. In each N3S6O4 ribbon, there are three inequivalent N+2.40+ sites. In the first N+2.40+ site, N+2.40+ is bonded in a bent 150 degrees geometry to two S+0.67- atoms. There is one shorter (1.50 Å) and one longer (2.03 Å) N–S bond length. In the second N+2.40+ site, N+2.40+ is bonded in a distorted bent 120 degrees geometry to two S+0.67- atoms. There is one shorter (1.59 Å) and one longer (1.67 Å) N–S bond length. In the third N+2.40+ site, N+2.40+ is bonded in a water-like geometry to two S+0.67- atoms. There is one shorter (1.62 Å) and one longer (1.63 Å) N–S bond length. There are six inequivalent S+0.67- sites. In the first S+0.67- site, S+0.67- is bonded in a 4-coordinate geometry to two S+0.67- and two equivalent O2- atoms. There are one shorter (2.05 Å) and one longer (2.14 Å) S–S bond lengths. There are one shorter (3.09 Å) and one longer (3.40 Å) S–O bond lengths. In the second S+0.67- site, S+0.67- is bonded in a 1-coordinate geometrymore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1196705

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; S6N5O4; N-O-S

OSTI Identifier:: 1705606

DOI:: https://doi.org/10.17188/1705606

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                    The Materials Project. Materials Data on S6N5O4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1705606.

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                    The Materials Project. Materials Data on S6N5O4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1705606

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                    The Materials Project. 2020.  
"Materials Data on S6N5O4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1705606.  https://www.osti.gov/servlets/purl/1705606. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1705606,

  title        = {Materials Data on S6N5O4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {N2N3S6O4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four nitrogen molecules and two N3S6O4 ribbons oriented in the (1, 0, 0) direction. In each N3S6O4 ribbon, there are three inequivalent N+2.40+ sites. In the first N+2.40+ site, N+2.40+ is bonded in a bent 150 degrees geometry to two S+0.67- atoms. There is one shorter (1.50 Å) and one longer (2.03 Å) N–S bond length. In the second N+2.40+ site, N+2.40+ is bonded in a distorted bent 120 degrees geometry to two S+0.67- atoms. There is one shorter (1.59 Å) and one longer (1.67 Å) N–S bond length. In the third N+2.40+ site, N+2.40+ is bonded in a water-like geometry to two S+0.67- atoms. There is one shorter (1.62 Å) and one longer (1.63 Å) N–S bond length. There are six inequivalent S+0.67- sites. In the first S+0.67- site, S+0.67- is bonded in a 4-coordinate geometry to two S+0.67- and two equivalent O2- atoms. There are one shorter (2.05 Å) and one longer (2.14 Å) S–S bond lengths. There are one shorter (3.09 Å) and one longer (3.40 Å) S–O bond lengths. In the second S+0.67- site, S+0.67- is bonded in a 1-coordinate geometry to one N+2.40+ and one S+0.67- atom. In the third S+0.67- site, S+0.67- is bonded in a bent 120 degrees geometry to two N+2.40+ atoms. In the fourth S+0.67- site, S+0.67- is bonded in a 1-coordinate geometry to one N+2.40+, one S+0.67-, and one O2- atom. The S–O bond length is 2.54 Å. In the fifth S+0.67- site, S+0.67- is bonded in a distorted trigonal non-coplanar geometry to one N+2.40+ and two O2- atoms. There is one shorter (1.46 Å) and one longer (1.50 Å) S–O bond length. In the sixth S+0.67- site, S+0.67- is bonded in a trigonal non-coplanar geometry to one N+2.40+ and two O2- atoms. There is one shorter (1.46 Å) and one longer (1.48 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three S+0.67- atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one S+0.67- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two S+0.67- atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S+0.67- atom.},

  doi          = {10.17188/1705606},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1705606

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