Materials Data on Na2Al2S3(Cl4O3)2 by Materials Project

doi:10.17188/1280801

Title: Materials Data on Na2Al2S3(Cl4O3)2 by Materials Project

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Abstract

Na2Al2S3(O3Cl4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to two O2- and four Cl1- atoms. There are one shorter (2.33 Å) and one longer (2.38 Å) Na–O bond lengths. There are a spread of Na–Cl bond distances ranging from 2.84–3.11 Å. In the second Na1+ site, Na1+ is bonded to three O2- and three Cl1- atoms to form distorted NaCl3O3 octahedra that share corners with three equivalent AlCl4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.39–2.42 Å. There are two shorter (2.92 Å) and one longer (3.01 Å) Na–Cl bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share corners with three equivalent NaCl3O3 octahedra. The corner-sharing octahedra tilt angles range from 63–73°. There are two shorter (2.16 Å) and two longer (2.17 Å) Al–Cl bond lengths. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are three shorter (2.16 Å) and one longer (2.17 Å) Al–Cl bond lengths. Theremore »« less

Authors:: The Materials Project

Publication Date:: Sat May 30 00:00:00 EDT 2020

Other Number(s):: mp-648140

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; Na2Al2S3(Cl4O3)2; Al-Cl-Na-O-S

OSTI Identifier:: 1280801

DOI:: https://doi.org/10.17188/1280801

Citation Formats


                    The Materials Project. Materials Data on Na2Al2S3(Cl4O3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1280801.

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                    The Materials Project. Materials Data on Na2Al2S3(Cl4O3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1280801

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                    The Materials Project. 2020.  
"Materials Data on Na2Al2S3(Cl4O3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1280801.  https://www.osti.gov/servlets/purl/1280801. Pub date:Sat May 30 00:00:00 EDT 2020

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@article{osti_1280801,

  title        = {Materials Data on Na2Al2S3(Cl4O3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na2Al2S3(O3Cl4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to two O2- and four Cl1- atoms. There are one shorter (2.33 Å) and one longer (2.38 Å) Na–O bond lengths. There are a spread of Na–Cl bond distances ranging from 2.84–3.11 Å. In the second Na1+ site, Na1+ is bonded to three O2- and three Cl1- atoms to form distorted NaCl3O3 octahedra that share corners with three equivalent AlCl4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.39–2.42 Å. There are two shorter (2.92 Å) and one longer (3.01 Å) Na–Cl bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share corners with three equivalent NaCl3O3 octahedra. The corner-sharing octahedra tilt angles range from 63–73°. There are two shorter (2.16 Å) and two longer (2.17 Å) Al–Cl bond lengths. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are three shorter (2.16 Å) and one longer (2.17 Å) Al–Cl bond lengths. There are three inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. In the second S4+ site, S4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. In the third S4+ site, S4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. There are six 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 distorted linear geometry to one Na1+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S4+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Na1+ and one S4+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Na1+ and one S4+ atom. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Na1+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to one Na1+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Al3+ atom. In the sixth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Na1+ and one Al3+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Na1+ and one Al3+ atom. In the eighth Cl1- site, Cl1- is bonded in a water-like geometry to one Na1+ and one Al3+ atom.},

  doi          = {10.17188/1280801},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 30 00:00:00 EDT 2020},

  month        = {Sat May 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1280801

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