Materials Data on Na2MgH20(SO9)2 by Materials Project

doi:10.17188/1691105

Title: Materials Data on Na2MgH20(SO9)2 by Materials Project

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Abstract

Mg(H2O)6(NaH4SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two magnesium;hexahydrate molecules and one NaH4SO6 sheet oriented in the (0, 0, 1) direction. In the NaH4SO6 sheet, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.60 Å. There are four 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 0.98 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 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.49 Å) and three longer (1.50 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to twomore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1201748

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; Na2MgH20(SO9)2; H-Mg-Na-O-S

OSTI Identifier:: 1691105

DOI:: https://doi.org/10.17188/1691105

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                    The Materials Project. Materials Data on Na2MgH20(SO9)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1691105.

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                    The Materials Project. Materials Data on Na2MgH20(SO9)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1691105

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                    The Materials Project. 2019.  
"Materials Data on Na2MgH20(SO9)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1691105.  https://www.osti.gov/servlets/purl/1691105. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1691105,

  title        = {Materials Data on Na2MgH20(SO9)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg(H2O)6(NaH4SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two magnesium;hexahydrate molecules and one NaH4SO6 sheet oriented in the (0, 0, 1) direction. In the NaH4SO6 sheet, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.60 Å. There are four 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 0.98 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 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.49 Å) and three longer (1.50 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom.},

  doi          = {10.17188/1691105},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1691105

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