Materials Data on Na5S3ClO12 by Materials Project

doi:10.17188/1740453

Title: Materials Data on Na5S3ClO12 by Materials Project

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Abstract

Na5S3O12Cl crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.90 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to five O and two equivalent Cl atoms. There are a spread of Na–O bond distances ranging from 2.38–2.66 Å. Both Na–Cl bond lengths are 3.06 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are three inequivalent O sites. In the first O site, O is bonded to three Na and one S atom to form distorted ONa3S tetrahedra that share corners with two equivalent ClNa6 octahedra and edges with two equivalent ONa3S tetrahedra. The corner-sharing octahedral tilt angles are 41°. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Na and one S atom. In the third O site, O is bonded in a 1-coordinate geometry to three Na and one S atom. Cl is bonded to sixmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1210484

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; Na5S3ClO12; Cl-Na-O-S

OSTI Identifier:: 1740453

DOI:: https://doi.org/10.17188/1740453

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                    The Materials Project. Materials Data on Na5S3ClO12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1740453.

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                    The Materials Project. Materials Data on Na5S3ClO12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1740453

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                    The Materials Project. 2020.  
"Materials Data on Na5S3ClO12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1740453.  https://www.osti.gov/servlets/purl/1740453. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1740453,

  title        = {Materials Data on Na5S3ClO12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na5S3O12Cl crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.90 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to five O and two equivalent Cl atoms. There are a spread of Na–O bond distances ranging from 2.38–2.66 Å. Both Na–Cl bond lengths are 3.06 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are three inequivalent O sites. In the first O site, O is bonded to three Na and one S atom to form distorted ONa3S tetrahedra that share corners with two equivalent ClNa6 octahedra and edges with two equivalent ONa3S tetrahedra. The corner-sharing octahedral tilt angles are 41°. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Na and one S atom. In the third O site, O is bonded in a 1-coordinate geometry to three Na and one S atom. Cl is bonded to six equivalent Na atoms to form ClNa6 octahedra that share corners with six equivalent ONa3S tetrahedra and faces with two equivalent ClNa6 octahedra.},

  doi          = {10.17188/1740453},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1740453

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