Materials Data on MgH4(NO4)2 by Materials Project

doi:10.17188/1310199

Title: Materials Data on MgH4(NO4)2 by Materials Project

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Abstract

MgH4(NO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one MgH4(NO4)2 sheet oriented in the (1, 0, 0) direction. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.14 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.28 Å. 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distortedmore »« less

Publication Date:: Tue May 05 04:00:00 UTC 2020

Other Number(s):: mp-864887

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; H-Mg-N-O; MgH4(NO4)2; crystal structure

OSTI Identifier:: 1310199

DOI:: https://doi.org/10.17188/1310199

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                    Materials Data on MgH4(NO4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1310199.

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                    Materials Data on MgH4(NO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1310199

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                    2020.  
"Materials Data on MgH4(NO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1310199.  https://www.osti.gov/servlets/purl/1310199. Pub date:Tue May 05 04:00:00 UTC 2020

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@article{osti_1310199,

  title        = {Materials Data on MgH4(NO4)2 by Materials Project},

  
  abstractNote = {MgH4(NO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one MgH4(NO4)2 sheet oriented in the (1, 0, 0) direction. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.14 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.28 Å. 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two H1+ atoms.},

  doi          = {10.17188/1310199},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue May 05 04:00:00 UTC 2020},

  month        = {Tue May 05 04:00:00 UTC 2020}

}

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DOI: https://doi.org/10.17188/1310199

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