Materials Data on NaH4ClO2 by Materials Project

doi:10.17188/1261831

Title: Materials Data on NaH4ClO2 by Materials Project

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Abstract

NaH4O2Cl crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one NaH4O2Cl sheet oriented in the (1, 0, 0) direction. Na1+ is bonded to four O2- and two equivalent Cl1- atoms to form edge-sharing NaCl2O4 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.50 Å. Both Na–Cl bond lengths are 2.87 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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 0.99 Å. There are two 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 twomore »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-504600

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; NaH4ClO2; Cl-H-Na-O

OSTI Identifier:: 1261831

DOI:: https://doi.org/10.17188/1261831

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                    The Materials Project. Materials Data on NaH4ClO2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1261831.

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                    The Materials Project. Materials Data on NaH4ClO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1261831

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                    The Materials Project. 2020.  
"Materials Data on NaH4ClO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1261831.  https://www.osti.gov/servlets/purl/1261831. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1261831,

  title        = {Materials Data on NaH4ClO2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaH4O2Cl crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one NaH4O2Cl sheet oriented in the (1, 0, 0) direction. Na1+ is bonded to four O2- and two equivalent Cl1- atoms to form edge-sharing NaCl2O4 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.50 Å. Both Na–Cl bond lengths are 2.87 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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 0.99 Å. There are two 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. Cl1- is bonded in a distorted L-shaped geometry to two equivalent Na1+ atoms.},

  doi          = {10.17188/1261831},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1261831

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