Materials Data on NaH2CSO4F3 by Materials Project

doi:10.17188/1268553

Title: Materials Data on NaH2CSO4F3 by Materials Project

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Abstract

NaH2SO4CF3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four fluoroform molecules and two NaH2SO4 sheets oriented in the (0, 0, 1) direction. In each NaH2SO4 sheet, Na1+ is bonded to six O2- atoms to form face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.47 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.46 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms.

Authors:: The Materials Project

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

Other Number(s):: mp-601202

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; NaH2CSO4F3; C-F-H-Na-O-S

OSTI Identifier:: 1268553

DOI:: https://doi.org/10.17188/1268553

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                    The Materials Project. Materials Data on NaH2CSO4F3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1268553.

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                    The Materials Project. Materials Data on NaH2CSO4F3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1268553

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                    The Materials Project. 2020.  
"Materials Data on NaH2CSO4F3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1268553.  https://www.osti.gov/servlets/purl/1268553. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1268553,

  title        = {Materials Data on NaH2CSO4F3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaH2SO4CF3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four fluoroform molecules and two NaH2SO4 sheets oriented in the (0, 0, 1) direction. In each NaH2SO4 sheet, Na1+ is bonded to six O2- atoms to form face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.47 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.46 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms.},

  doi          = {10.17188/1268553},

  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/10.17188/1268553

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