Materials Data on NaGa(H2N)4 by Materials Project

doi:10.17188/1287950

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

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:: Persson, Kristin

Contributors:

Researcher:

Project, Materials

Publication Date:: 2020-05-01

Other Number(s):: mp-740765

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; NaGa(H2N)4; Ga-H-N-Na

OSTI Identifier:: 1287950

DOI:: 10.17188/1287950

Citation Formats


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

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                    Persson, Kristin, & Project, Materials. Materials Data on NaGa(H2N)4 by Materials Project.  United States.  doi:10.17188/1287950.

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                    Persson, Kristin, and Project, Materials. 2020.  
"Materials Data on NaGa(H2N)4 by Materials Project".  United States.  doi: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       = {Persson, Kristin and Project, Materials},

  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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The Materials Project

Persson, Kristin

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)