Materials Data on BS2N2OF7 by Materials Project

doi:10.17188/1269524

Title: Materials Data on BS2N2OF7 by Materials Project

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Abstract

BF3NSF2NS(O)F2 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two boron trifluoride molecules and two NSF2NS(O)F2 clusters. In each NSF2NS(O)F2 cluster, there are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.42 Å. In the second N5+ site, N5+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.53 Å) and one longer (1.59 Å) N–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one N5+, one O2-, and two equivalent F1- atoms to form distorted corner-sharing SNOF2 tetrahedra. The S–O bond length is 1.41 Å. Both S–F bond lengths are 1.55 Å. In the second S2- site, S2- is bonded to two N5+ and two equivalent F1- atoms to form distorted corner-sharing SN2F2 tetrahedra. Both S–F bond lengths are 1.57 Å. O2- is bonded in a single-bond geometry to one S2- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the second F1- site, F1-more »« less

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-556762

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; BS2N2OF7; B-F-N-O-S

OSTI Identifier:: 1269524

DOI:: https://doi.org/10.17188/1269524

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                    The Materials Project. Materials Data on BS2N2OF7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269524.

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                    The Materials Project. Materials Data on BS2N2OF7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269524

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                    The Materials Project. 2020.  
"Materials Data on BS2N2OF7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269524.  https://www.osti.gov/servlets/purl/1269524. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1269524,

  title        = {Materials Data on BS2N2OF7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BF3NSF2NS(O)F2 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two boron trifluoride molecules and two NSF2NS(O)F2 clusters. In each NSF2NS(O)F2 cluster, there are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.42 Å. In the second N5+ site, N5+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.53 Å) and one longer (1.59 Å) N–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one N5+, one O2-, and two equivalent F1- atoms to form distorted corner-sharing SNOF2 tetrahedra. The S–O bond length is 1.41 Å. Both S–F bond lengths are 1.55 Å. In the second S2- site, S2- is bonded to two N5+ and two equivalent F1- atoms to form distorted corner-sharing SN2F2 tetrahedra. Both S–F bond lengths are 1.57 Å. O2- is bonded in a single-bond geometry to one S2- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom.},

  doi          = {10.17188/1269524},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1269524

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