Materials Data on NaGa(H2N)4 by Materials Project

doi:10.17188/1287950

Title: Materials Data on NaGa(H2N)4 by Materials Project

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Abstract

NaGaN3H5NHH2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four ammonia molecules; four hydrogen molecules; and two NaGaN3H5 ribbons oriented in the (0, 1, 0) direction. In each NaGaN3H5 ribbon, Na1+ is bonded in a linear geometry to two N3- atoms. There are one shorter (2.25 Å) and one longer (2.33 Å) Na–N bond lengths. Ga3+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Ga–N bond distances ranging from 1.79–2.31 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+ and three H1+ atoms. All N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one Na1+, one Ga3+, and one H1+ atom. The N–H bond length is 1.04 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Ga3+, and one H1+ atom. The N–H bond length is 1.03 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. Inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-740765

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; NaGa(H2N)4; Ga-H-N-Na

OSTI Identifier:: 1287950

DOI:: https://doi.org/10.17188/1287950

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                    The Materials Project. Materials Data on NaGa(H2N)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1287950.

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                    The Materials Project. Materials Data on NaGa(H2N)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1287950

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                    The Materials Project. 2020.  
"Materials Data on NaGa(H2N)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1287950.  https://www.osti.gov/servlets/purl/1287950. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1287950,

  title        = {Materials Data on NaGa(H2N)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaGaN3H5NHH2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four ammonia molecules; four hydrogen molecules; and two NaGaN3H5 ribbons oriented in the (0, 1, 0) direction. In each NaGaN3H5 ribbon, Na1+ is bonded in a linear geometry to two N3- atoms. There are one shorter (2.25 Å) and one longer (2.33 Å) Na–N bond lengths. Ga3+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Ga–N bond distances ranging from 1.79–2.31 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+ and three H1+ atoms. All N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one Na1+, one Ga3+, and one H1+ atom. The N–H bond length is 1.04 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Ga3+, and one H1+ atom. The N–H bond length is 1.03 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.},

  doi          = {10.17188/1287950},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1287950

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