Materials Data on LiBH34(C3N)4 by Materials Project

doi:10.17188/1666388

Title: Materials Data on LiBH34(C3N)4 by Materials Project

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Abstract

LiH30(C3N)4BH4 is Silicon tetrafluoride-derived structured and crystallizes in the hexagonal P6_3 space group. The structure is zero-dimensional and consists of two BH4 clusters and two LiH30(C3N)4 clusters. In each BH4 cluster, B3+ is bonded in a tetrahedral geometry to four H1+ atoms. There is one shorter (1.23 Å) and three longer (1.24 Å) B–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. In each LiH30(C3N)4 cluster, Li1+ is bonded to four N3- atoms to form distorted LiN4 trigonal pyramids that share corners with six CH3N tetrahedra. There are one shorter (2.31 Å) and three longer (2.38 Å) Li–N bond lengths. There are four inequivalent C+2.17- sites. In the first C+2.17- site, C+2.17- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one LiN4 trigonal pyramid. The C–N bond length is 1.46 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the second C+2.17- site, C+2.17-more »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1195276

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; LiBH34(C3N)4; B-C-H-Li-N

OSTI Identifier:: 1666388

DOI:: https://doi.org/10.17188/1666388

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                    The Materials Project. Materials Data on LiBH34(C3N)4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1666388.

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                    The Materials Project. Materials Data on LiBH34(C3N)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1666388

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                    The Materials Project. 2019.  
"Materials Data on LiBH34(C3N)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1666388.  https://www.osti.gov/servlets/purl/1666388. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1666388,

  title        = {Materials Data on LiBH34(C3N)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiH30(C3N)4BH4 is Silicon tetrafluoride-derived structured and crystallizes in the hexagonal P6_3 space group. The structure is zero-dimensional and consists of two BH4 clusters and two LiH30(C3N)4 clusters. In each BH4 cluster, B3+ is bonded in a tetrahedral geometry to four H1+ atoms. There is one shorter (1.23 Å) and three longer (1.24 Å) B–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. In each LiH30(C3N)4 cluster, Li1+ is bonded to four N3- atoms to form distorted LiN4 trigonal pyramids that share corners with six CH3N tetrahedra. There are one shorter (2.31 Å) and three longer (2.38 Å) Li–N bond lengths. There are four inequivalent C+2.17- sites. In the first C+2.17- site, C+2.17- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one LiN4 trigonal pyramid. The C–N bond length is 1.46 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the second C+2.17- site, C+2.17- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.47 Å. Both C–H bond lengths are 1.10 Å. In the third C+2.17- site, C+2.17- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.47 Å. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the fourth C+2.17- site, C+2.17- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one LiN4 trigonal pyramid. The C–N bond length is 1.47 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to one Li1+ and three equivalent C+2.17- atoms to form corner-sharing NLiC3 tetrahedra. In the second N3- site, N3- is bonded to one Li1+ and three C+2.17- atoms to form corner-sharing NLiC3 tetrahedra. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom.},

  doi          = {10.17188/1666388},

  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/10.17188/1666388

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