Materials Data on Na3SbH18S4O9 by Materials Project

doi:10.17188/1200099

Title: Materials Data on Na3SbH18S4O9 by Materials Project

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Abstract

Na3SbH18S4O9 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form face-sharing NaO6 octahedra. There are three shorter (2.41 Å) and three longer (2.44 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted face-sharing NaO6 octahedra. There are three shorter (2.42 Å) and three longer (2.45 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to three equivalent S2- and three equivalent O2- atoms. All Na–S bond lengths are 3.06 Å. All Na–O bond lengths are 2.37 Å. Sb5+ is bonded in a tetrahedral geometry to four S2- atoms. All Sb–S bond lengths are 2.37 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to onemore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-24440

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; Na3SbH18S4O9; H-Na-O-S-Sb

OSTI Identifier:: 1200099

DOI:: https://doi.org/10.17188/1200099

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                    The Materials Project. Materials Data on Na3SbH18S4O9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1200099.

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                    The Materials Project. Materials Data on Na3SbH18S4O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1200099

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                    The Materials Project. 2020.  
"Materials Data on Na3SbH18S4O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1200099.  https://www.osti.gov/servlets/purl/1200099. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1200099,

  title        = {Materials Data on Na3SbH18S4O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na3SbH18S4O9 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form face-sharing NaO6 octahedra. There are three shorter (2.41 Å) and three longer (2.44 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted face-sharing NaO6 octahedra. There are three shorter (2.42 Å) and three longer (2.45 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to three equivalent S2- and three equivalent O2- atoms. All Na–S bond lengths are 3.06 Å. All Na–O bond lengths are 2.37 Å. Sb5+ is bonded in a tetrahedral geometry to four S2- atoms. All Sb–S bond lengths are 2.37 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one Sb5+ atom. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to one Na1+ and one Sb5+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms.},

  doi          = {10.17188/1200099},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1200099

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