Materials Data on LiB(H3N)3 by Materials Project

doi:10.17188/1718617

Title: Materials Data on LiB(H3N)3 by Materials Project

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Abstract

LiB(NH3)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two LiB(NH3)3 ribbons oriented in the (0, 0, 1) direction. Li1+ is bonded to three N3- and one H+0.56+ atom to form LiHN3 tetrahedra that share corners with two equivalent BH3N tetrahedra. There are a spread of Li–N bond distances ranging from 2.06–2.14 Å. The Li–H bond length is 1.91 Å. B3+ is bonded to one N3- and three H+0.56+ atoms to form BH3N tetrahedra that share corners with two equivalent LiHN3 tetrahedra. The B–N bond length is 1.55 Å. There are a spread of B–H bond distances ranging from 1.23–1.26 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted tetrahedral geometry to one Li1+, one B3+, and two H+0.56+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted water-like geometry to one Li1+ and two H+0.56+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted water-like geometry to one Li1+ andmore »« less

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1194702

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; LiB(H3N)3; B-H-Li-N

OSTI Identifier:: 1718617

DOI:: https://doi.org/10.17188/1718617

Citation Formats


                    The Materials Project. Materials Data on LiB(H3N)3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1718617.

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                    The Materials Project. Materials Data on LiB(H3N)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1718617

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                    The Materials Project. 2019.  
"Materials Data on LiB(H3N)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1718617.  https://www.osti.gov/servlets/purl/1718617. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1718617,

  title        = {Materials Data on LiB(H3N)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiB(NH3)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two LiB(NH3)3 ribbons oriented in the (0, 0, 1) direction. Li1+ is bonded to three N3- and one H+0.56+ atom to form LiHN3 tetrahedra that share corners with two equivalent BH3N tetrahedra. There are a spread of Li–N bond distances ranging from 2.06–2.14 Å. The Li–H bond length is 1.91 Å. B3+ is bonded to one N3- and three H+0.56+ atoms to form BH3N tetrahedra that share corners with two equivalent LiHN3 tetrahedra. The B–N bond length is 1.55 Å. There are a spread of B–H bond distances ranging from 1.23–1.26 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted tetrahedral geometry to one Li1+, one B3+, and two H+0.56+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted water-like geometry to one Li1+ and two H+0.56+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted water-like geometry to one Li1+ and two H+0.56+ atoms. Both N–H bond lengths are 1.03 Å. There are nine inequivalent H+0.56+ sites. In the first H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one B3+ atom. In the third H+0.56+ site, H+0.56+ is bonded in a water-like geometry to one Li1+ and one B3+ atom. In the fourth H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one B3+ atom. In the fifth H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one N3- atom. In the sixth H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one N3- atom. In the seventh H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one N3- atom. In the eighth H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one N3- atom. In the ninth H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one N3- atom.},

  doi          = {10.17188/1718617},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1718617

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