Materials Data on NaHO by Materials Project

doi:10.17188/1278529

Title: Materials Data on NaHO by Materials Project

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Abstract

NaOH crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one NaOH sheet oriented in the (0, 0, 1) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to two equivalent H1+ and three O2- atoms. Both Na–H bond lengths are 2.25 Å. All Na–O bond lengths are 2.33 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to one H1+ and four equivalent O2- atoms. The Na–H bond length is 2.25 Å. There are two shorter (2.46 Å) and two longer (2.51 Å) Na–O bond lengths. There are two 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to three Na1+ and one O2- atom. The H–O bond length is 0.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to five Na1+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry tomore » two equivalent Na1+ and one H1+ atom.« less

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-625996

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; NaHO; H-Na-O

OSTI Identifier:: 1278529

DOI:: https://doi.org/10.17188/1278529

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                    The Materials Project. Materials Data on NaHO by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1278529.

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                    The Materials Project. Materials Data on NaHO by Materials Project.  United States.  doi:https://doi.org/10.17188/1278529

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                    The Materials Project. 2020.  
"Materials Data on NaHO by Materials Project".  United States.  doi:https://doi.org/10.17188/1278529.  https://www.osti.gov/servlets/purl/1278529. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1278529,

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

  author       = {The Materials Project},

  abstractNote = {NaOH crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one NaOH sheet oriented in the (0, 0, 1) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to two equivalent H1+ and three O2- atoms. Both Na–H bond lengths are 2.25 Å. All Na–O bond lengths are 2.33 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to one H1+ and four equivalent O2- atoms. The Na–H bond length is 2.25 Å. There are two shorter (2.46 Å) and two longer (2.51 Å) Na–O bond lengths. There are two 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to three Na1+ and one O2- atom. The H–O bond length is 0.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to five Na1+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one H1+ atom.},

  doi          = {10.17188/1278529},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1278529

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Materials Data on NaHO by Materials Project

Dataset The Materials Project

NaOH crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one NaOH sheet oriented in the (0, 0, 1) direction. Na1+ is bonded to five equivalent O2- atoms to form a mixture of distorted edge and corner-sharing NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.34–2.47 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a distorted single-bond geometry to five equivalent Na1+ and one H1+ atom.
Materials Data on NaHO by Materials Project

Dataset The Materials Project

NaOH crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two NaOH sheets oriented in the (0, 1, 0) direction. Na1+ is bonded to five equivalent O2- atoms to form a mixture of edge and corner-sharing NaO5 square pyramids. There are one shorter (2.33 Å) and four longer (2.44 Å) Na–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a distorted single-bond geometry to five equivalent Na1+ and one H1+ atom.
Materials Data on NaHO by Materials Project

Dataset The Materials Project

NaOH crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of two NaOH ribbons oriented in the (0, 0, 1) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. Both Na–O bond lengths are 2.39 Å. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. There are one shorter (2.38 Å) and one longer (2.39 Å) Na–O bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bondedmore »« less
Materials Data on NaHO (SG:160) by Materials Project

Dataset The Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on NaHO by Materials Project

Dataset The Materials Project

NaOH crystallizes in the trigonal R3m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to three equivalent H1+ and three equivalent O2- atoms. All Na–H bond lengths are 2.26 Å. All Na–O bond lengths are 2.44 Å. H1+ is bonded in a single-bond geometry to three equivalent Na1+ and one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a single-bond geometry to three equivalent Na1+ and one H1+ atom.

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