Materials Data on Li4Mg(HN)3 by Materials Project

doi:10.17188/1718456

Title: Materials Data on Li4Mg(HN)3 by Materials Project

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Abstract

Li4Mg(NH)3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share a cornercorner with one MgN4 tetrahedra, corners with seven equivalent LiN4 tetrahedra, and edges with two equivalent MgN4 tetrahedra. There are two shorter (2.14 Å) and two longer (2.17 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one N3- and three H1+ atoms. The Li–N bond length is 1.98 Å. There are one shorter (1.96 Å) and two longer (2.06 Å) Li–H bond lengths. Mg2+ is bonded to four N3- atoms to form distorted MgN4 tetrahedra that share corners with two equivalent LiN4 tetrahedra, corners with two equivalent MgN4 tetrahedra, and edges with four equivalent LiN4 tetrahedra. There are two shorter (2.08 Å) and two longer (2.18 Å) Mg–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Li1+, two equivalent Mg2+, and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- ismore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 18 00:00:00 EDT 2018

Other Number(s):: mp-1101935

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; Li4Mg(HN)3; H-Li-Mg-N

OSTI Identifier:: 1718456

DOI:: https://doi.org/10.17188/1718456

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                    The Materials Project. Materials Data on Li4Mg(HN)3 by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1718456.

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                    The Materials Project. Materials Data on Li4Mg(HN)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1718456

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                    The Materials Project. 2018.  
"Materials Data on Li4Mg(HN)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1718456.  https://www.osti.gov/servlets/purl/1718456. Pub date:Wed Jul 18 00:00:00 EDT 2018

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@article{osti_1718456,

  title        = {Materials Data on Li4Mg(HN)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li4Mg(NH)3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share a cornercorner with one MgN4 tetrahedra, corners with seven equivalent LiN4 tetrahedra, and edges with two equivalent MgN4 tetrahedra. There are two shorter (2.14 Å) and two longer (2.17 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one N3- and three H1+ atoms. The Li–N bond length is 1.98 Å. There are one shorter (1.96 Å) and two longer (2.06 Å) Li–H bond lengths. Mg2+ is bonded to four N3- atoms to form distorted MgN4 tetrahedra that share corners with two equivalent LiN4 tetrahedra, corners with two equivalent MgN4 tetrahedra, and edges with four equivalent LiN4 tetrahedra. There are two shorter (2.08 Å) and two longer (2.18 Å) Mg–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Li1+, two equivalent Mg2+, and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a distorted single-bond geometry to four Li1+, one Mg2+, and one H1+ atom. The N–H bond length is 1.03 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two equivalent Li1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Li1+ and one N3- atom.},

  doi          = {10.17188/1718456},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 18 00:00:00 EDT 2018},

  month        = {Wed Jul 18 00:00:00 EDT 2018}

}

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DOI: https://doi.org/10.17188/1718456

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