Materials Data on NaLiB2(H5N)2 by Materials Project

doi:10.17188/1683702

Title: Materials Data on NaLiB2(H5N)2 by Materials Project

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Abstract

NaLiB2(NH5)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of two NaLiB2(NH5)2 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 7-coordinate geometry to one N3- and six H1+ atoms. The Na–N bond length is 2.39 Å. There are a spread of Na–H bond distances ranging from 2.26–2.53 Å. Li1+ is bonded in a 7-coordinate geometry to one N3- and six H1+ atoms. The Li–N bond length is 2.07 Å. There are a spread of Li–H bond distances ranging from 2.08–2.31 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.56 Å. There are a spread of B–H bond distances ranging from 1.23–1.25 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.55 Å. There is two shorter (1.24 Å) and one longer (1.25 Å) B–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to one Na1+, one B3-, and twomore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-1195726

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; NaLiB2(H5N)2; B-H-Li-N-Na

OSTI Identifier:: 1683702

DOI:: https://doi.org/10.17188/1683702

Citation Formats


                    The Materials Project. Materials Data on NaLiB2(H5N)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1683702.

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                    The Materials Project. Materials Data on NaLiB2(H5N)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1683702

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                    The Materials Project. 2020.  
"Materials Data on NaLiB2(H5N)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1683702.  https://www.osti.gov/servlets/purl/1683702. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1683702,

  title        = {Materials Data on NaLiB2(H5N)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaLiB2(NH5)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of two NaLiB2(NH5)2 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 7-coordinate geometry to one N3- and six H1+ atoms. The Na–N bond length is 2.39 Å. There are a spread of Na–H bond distances ranging from 2.26–2.53 Å. Li1+ is bonded in a 7-coordinate geometry to one N3- and six H1+ atoms. The Li–N bond length is 2.07 Å. There are a spread of Li–H bond distances ranging from 2.08–2.31 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.56 Å. There are a spread of B–H bond distances ranging from 1.23–1.25 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.55 Å. There is two shorter (1.24 Å) and one longer (1.25 Å) B–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to one Na1+, one B3-, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a distorted tetrahedral geometry to one Li1+, one B3-, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one Na1+, one Li1+, and one B3- 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 distorted single-bond geometry to one Na1+, one Li1+, and one B3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na1+ and one B3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a 3-coordinate geometry to one Na1+, one Li1+, and one B3- atom. In the ninth H1+ site, H1+ is bonded in a 3-coordinate geometry to one Na1+, one Li1+, and one B3- atom. In the tenth H1+ site, H1+ is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one B3- atom.},

  doi          = {10.17188/1683702},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1683702

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