Materials Data on NaCSCl3O4 by Materials Project

doi:10.17188/1723105

Title: Materials Data on NaCSCl3O4 by Materials Project

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Abstract

NaSO4CCl3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four chloroform molecules and one NaSO4 sheet oriented in the (0, 0, 1) direction. In the NaSO4 sheet, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.50 Å. S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Na1+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one S6+ atom.

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1210318

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; NaCSCl3O4; C-Cl-Na-O-S

OSTI Identifier:: 1723105

DOI:: https://doi.org/10.17188/1723105

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                    The Materials Project. Materials Data on NaCSCl3O4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1723105.

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                    The Materials Project. Materials Data on NaCSCl3O4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1723105

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                    The Materials Project. 2020.  
"Materials Data on NaCSCl3O4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1723105.  https://www.osti.gov/servlets/purl/1723105. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1723105,

  title        = {Materials Data on NaCSCl3O4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaSO4CCl3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four chloroform molecules and one NaSO4 sheet oriented in the (0, 0, 1) direction. In the NaSO4 sheet, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.50 Å. S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Na1+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one S6+ atom.},

  doi          = {10.17188/1723105},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1723105

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