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:: 2020-07-22

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         = {2020},

  month        = {7}

}

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

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Materials Data on Na2SO4 by Materials Project

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Na2SO4 crystallizes in the orthorhombic Cmcm 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 six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.87 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent SO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are two shorter (2.36 Å) and four longer (2.45 Å) Na–O bond lengths. S6+ is bonded to four O2- atoms to formmore »« less
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