Materials Data on LiS2N(O2F)2 by Materials Project

doi:10.17188/1271173

Title: Materials Data on LiS2N(O2F)2 by Materials Project

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Abstract

LiN(SO2F)2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional and consists of six ammonia molecules and one LiS2(O2F)2 framework. In the LiS2(O2F)2 framework, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form face-sharing LiO6 octahedra. There are three shorter (2.07 Å) and three longer (2.26 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form distorted face-sharing LiO6 pentagonal pyramids. All Li–O bond lengths are 2.17 Å. S2+ is bonded in a trigonal non-coplanar geometry to two O2- and one F1- atom. There is one shorter (1.43 Å) and one longer (1.45 Å) S–O bond length. The S–F bond length is 1.60 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one S2+ atom. F1- is bonded in a single-bond geometry to one S2+ atom.

Publication Date:: 2020-04-29

Other Number(s):: mp-559971

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; F-Li-N-O-S; LiS2N(O2F)2; crystal structure

OSTI Identifier:: 1271173

DOI:: https://doi.org/10.17188/1271173

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                    Materials Data on LiS2N(O2F)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1271173.

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                    Materials Data on LiS2N(O2F)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1271173

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                    2020.  
"Materials Data on LiS2N(O2F)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1271173.  https://www.osti.gov/servlets/purl/1271173. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1271173,

  title        = {Materials Data on LiS2N(O2F)2 by Materials Project},

  
  abstractNote = {LiN(SO2F)2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional and consists of six ammonia molecules and one LiS2(O2F)2 framework. In the LiS2(O2F)2 framework, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form face-sharing LiO6 octahedra. There are three shorter (2.07 Å) and three longer (2.26 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form distorted face-sharing LiO6 pentagonal pyramids. All Li–O bond lengths are 2.17 Å. S2+ is bonded in a trigonal non-coplanar geometry to two O2- and one F1- atom. There is one shorter (1.43 Å) and one longer (1.45 Å) S–O bond length. The S–F bond length is 1.60 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one S2+ atom. F1- is bonded in a single-bond geometry to one S2+ atom.},

  doi          = {10.17188/1271173},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1271173

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