Materials Data on Li2Mg(HN)2 by Materials Project

doi:10.17188/1708730

Title: Materials Data on Li2Mg(HN)2 by Materials Project

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Abstract

Li2Mg(NH)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. There are two shorter (2.06 Å) and two longer (2.17 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent N3- and two equivalent H1+ atoms. Both Li–N bond lengths are 2.16 Å. Both Li–H bond lengths are 2.12 Å. Mg2+ is bonded to four equivalent N3- atoms to form corner-sharing MgN4 tetrahedra. There are two shorter (2.11 Å) and two longer (2.12 Å) Mg–N bond lengths. N3- is bonded in a distorted single-bond geometry to three Li1+, two equivalent Mg2+, and one H1+ atom. The N–H bond length is 1.03 Å. H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom.

Authors:: The Materials Project

Publication Date:: 2020-05-09

Other Number(s):: mp-1193106

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; Li2Mg(HN)2; H-Li-Mg-N

OSTI Identifier:: 1708730

DOI:: https://doi.org/10.17188/1708730

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                    The Materials Project. Materials Data on Li2Mg(HN)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1708730.

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                    The Materials Project. Materials Data on Li2Mg(HN)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1708730

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                    The Materials Project. 2020.  
"Materials Data on Li2Mg(HN)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1708730.  https://www.osti.gov/servlets/purl/1708730. Pub date:Sat May 09 00:00:00 EDT 2020

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@article{osti_1708730,

  title        = {Materials Data on Li2Mg(HN)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li2Mg(NH)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. There are two shorter (2.06 Å) and two longer (2.17 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent N3- and two equivalent H1+ atoms. Both Li–N bond lengths are 2.16 Å. Both Li–H bond lengths are 2.12 Å. Mg2+ is bonded to four equivalent N3- atoms to form corner-sharing MgN4 tetrahedra. There are two shorter (2.11 Å) and two longer (2.12 Å) Mg–N bond lengths. N3- is bonded in a distorted single-bond geometry to three Li1+, two equivalent Mg2+, and one H1+ atom. The N–H bond length is 1.03 Å. H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom.},

  doi          = {10.17188/1708730},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1708730

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