Materials Data on NaH3O2 by Materials Project

doi:10.17188/1199965

Title: Materials Data on NaH3O2 by Materials Project

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Abstract

NaOHH2O crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two NaOHH2O sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 3-coordinate geometry to two H1+ and four O2- atoms. There are one shorter (2.45 Å) and one longer (2.60 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.33–2.42 Å. There are three 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 distorted single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 1.02 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 1.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Na1+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-24193

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; NaH3O2; H-Na-O

OSTI Identifier:: 1199965

DOI:: https://doi.org/10.17188/1199965

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                    The Materials Project. Materials Data on NaH3O2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199965.

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                    The Materials Project. Materials Data on NaH3O2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199965

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                    The Materials Project. 2020.  
"Materials Data on NaH3O2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199965.  https://www.osti.gov/servlets/purl/1199965. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1199965,

  title        = {Materials Data on NaH3O2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaOHH2O crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two NaOHH2O sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 3-coordinate geometry to two H1+ and four O2- atoms. There are one shorter (2.45 Å) and one longer (2.60 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.33–2.42 Å. There are three 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 distorted single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 1.02 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 1.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Na1+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms.},

  doi          = {10.17188/1199965},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1199965

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