Materials Data on LiB(H3N)4 by Materials Project

doi:10.17188/1684467

Title: Materials Data on LiB(H3N)4 by Materials Project

Dataset
Other Related Research

Abstract

Li(NH2)4BH4 crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four BH4 clusters and four Li(NH2)4 clusters. In each BH4 cluster, B3+ is bonded in a tetrahedral geometry to four H+0.67+ atoms. There is two shorter (1.23 Å) and two longer (1.24 Å) B–H bond length. There are four inequivalent H+0.67+ sites. In the first H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one B3+ atom. In the second H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one B3+ atom. In the third H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one B3+ atom. In the fourth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one B3+ atom. In each Li(NH2)4 cluster, Li1+ is bonded in a distorted tetrahedral geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.06–2.14 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to one Li1+ and two H+0.67+ 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 distortedmore »« less

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-1201648

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; B-H-Li-N; LiB(H3N)4; crystal structure

OSTI Identifier:: 1684467

DOI:: https://doi.org/10.17188/1684467

Citation Formats


                    Materials Data on LiB(H3N)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1684467.

Copy to clipboard


                    Materials Data on LiB(H3N)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1684467

Copy to clipboard


                    2020.  
"Materials Data on LiB(H3N)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1684467.  https://www.osti.gov/servlets/purl/1684467. Pub date:Thu Apr 30 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1684467,

  title        = {Materials Data on LiB(H3N)4 by Materials Project},

  
  abstractNote = {Li(NH2)4BH4 crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four BH4 clusters and four Li(NH2)4 clusters. In each BH4 cluster, B3+ is bonded in a tetrahedral geometry to four H+0.67+ atoms. There is two shorter (1.23 Å) and two longer (1.24 Å) B–H bond length. There are four inequivalent H+0.67+ sites. In the first H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one B3+ atom. In the second H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one B3+ atom. In the third H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one B3+ atom. In the fourth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one B3+ atom. In each Li(NH2)4 cluster, Li1+ is bonded in a distorted tetrahedral geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.06–2.14 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to one Li1+ and two H+0.67+ 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+0.67+ atoms. Both N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted water-like geometry to one Li1+ and two H+0.67+ atoms. Both N–H bond lengths are 1.03 Å. In the fourth N3- site, N3- is bonded in a distorted water-like geometry to one Li1+ and two H+0.67+ atoms. Both N–H bond lengths are 1.03 Å. There are eight inequivalent H+0.67+ sites. In the first H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N3- atom. In the fourth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N3- atom. In the fifth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N3- atom. In the sixth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N3- atom. In the seventh H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N3- atom. In the eighth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N3- atom.},

  doi          = {10.17188/1684467},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1684467

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on LiB(H3N)3 by Materials Project

Dataset

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 ofmore »« less
Materials Data on Li(H3N)4 by Materials Project

Dataset

Li(NH3)4 is Silicon tetrafluoride-derived structured and crystallizes in the cubic I-43d space group. The structure is zero-dimensional and consists of sixteen Li(NH3)4 clusters. Li1+ is bonded in a tetrahedral geometry to four N+2.75- atoms. There are three shorter (2.12 Å) and one longer (2.13 Å) Li–N bond lengths. There are two inequivalent N+2.75- sites. In the first N+2.75- site, N+2.75- is bonded to one Li1+ and three equivalent H+0.83+ atoms to form distorted corner-sharing NLiH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the second N+2.75- site, N+2.75- is bonded to one Li1+ and three H+0.83+ atoms to formmore »« less
Materials Data on LiTe(H3N)4 by Materials Project

Dataset

Li(NH3)4Te is Silicon tetrafluoride-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one ditellurium molecule and two Li(NH3)4 clusters. In each Li(NH3)4 cluster, Li1+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.05–2.12 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Li1+ and three H1+ atoms to form distorted corner-sharing NLiH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded to one Li1+ andmore »« less
Materials Data on LiAs2(H3N)4 by Materials Project

Dataset

Li(NH3)4(As)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tetrarsetane molecules and eight Li(NH3)4 clusters. In each Li(NH3)4 cluster, Li1+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.06–2.10 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Li1+ and three H1+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded to onemore »« less
Materials Data on H3N by Materials Project

Dataset

NH3 is Ammonia structured and crystallizes in the cubic P2_13 space group. The structure is zero-dimensional and consists of four ammonia molecules. N3- is bonded in a trigonal non-coplanar geometry to three equivalent H1+ atoms. All N–H bond lengths are 1.03 Å. H1+ is bonded in a single-bond geometry to one N3- atom.

Similar Records