Materials Data on Na2SO4 by Materials Project

doi:10.17188/1651912

Title: Materials Data on Na2SO4 by Materials Project

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Abstract

Na2SO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.70 Å. In the second Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.86 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.81 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–3.01 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.52–1.56 Å. In the second S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.52 Å) and two longer (1.54 Å) S–O bond length.more »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-1173730

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; Na2SO4; Na-O-S

OSTI Identifier:: 1651912

DOI:: https://doi.org/10.17188/1651912

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                    The Materials Project. Materials Data on Na2SO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1651912.

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                    The Materials Project. Materials Data on Na2SO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1651912

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                    The Materials Project. 2020.  
"Materials Data on Na2SO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1651912.  https://www.osti.gov/servlets/purl/1651912. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1651912,

  title        = {Materials Data on Na2SO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na2SO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.70 Å. In the second Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.86 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.81 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–3.01 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.52–1.56 Å. In the second S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.52 Å) and two longer (1.54 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Na1+ and one O2- atom. The O–O bond length is 1.27 Å. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded to three Na1+ and one S6+ atom to form corner-sharing ONa3S tetrahedra. In the sixth O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted corner-sharing ONa3S tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one O2- atom.},

  doi          = {10.17188/1651912},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1651912

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