Materials Data on YB3(H5N)6 by Materials Project

doi:10.17188/1704968

Title: Materials Data on YB3(H5N)6 by Materials Project

Dataset
Other Related Research

Abstract

Y(NH3)6(BH4)3 crystallizes in the cubic P2_13 space group. The structure is zero-dimensional and consists of twelve BH4 clusters and four Y(NH3)6 clusters. In each BH4 cluster, B3- is bonded in a tetrahedral geometry to four H+0.80+ atoms. All B–H bond lengths are 1.23 Å. There are two inequivalent H+0.80+ sites. In the first H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B3- atom. In the second H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B3- atom. In each Y(NH3)6 cluster, Y3+ is bonded in an octahedral geometry to six N3- atoms. All Y–N bond lengths are 2.44 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and three H+0.80+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and three H+0.80+ atoms. All N–H bond lengths are 1.03 Å. There are six inequivalent H+0.80+ sites. In the first H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.80+ site,more »« less

Publication Date:: 2020-04-29

Other Number(s):: mp-1195997

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-N-Y; YB3(H5N)6; crystal structure

OSTI Identifier:: 1704968

DOI:: https://doi.org/10.17188/1704968

Citation Formats


                    Materials Data on YB3(H5N)6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1704968.

Copy to clipboard


                    Materials Data on YB3(H5N)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1704968

Copy to clipboard


                    2020.  
"Materials Data on YB3(H5N)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1704968.  https://www.osti.gov/servlets/purl/1704968. Pub date:Wed Apr 29 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1704968,

  title        = {Materials Data on YB3(H5N)6 by Materials Project},

  
  abstractNote = {Y(NH3)6(BH4)3 crystallizes in the cubic P2_13 space group. The structure is zero-dimensional and consists of twelve BH4 clusters and four Y(NH3)6 clusters. In each BH4 cluster, B3- is bonded in a tetrahedral geometry to four H+0.80+ atoms. All B–H bond lengths are 1.23 Å. There are two inequivalent H+0.80+ sites. In the first H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B3- atom. In the second H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B3- atom. In each Y(NH3)6 cluster, Y3+ is bonded in an octahedral geometry to six N3- atoms. All Y–N bond lengths are 2.44 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and three H+0.80+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and three H+0.80+ atoms. All N–H bond lengths are 1.03 Å. There are six inequivalent H+0.80+ sites. In the first H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the fourth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the fifth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the sixth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom.},

  doi          = {10.17188/1704968},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1704968

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on AlB3(H5N)6 by Materials Project

Dataset

(BH4)3Al(NH3)6 crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of eight Al(NH3)6 clusters and twenty-four BH4 clusters. In each Al(NH3)6 cluster, Al3+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Al–N bond distances ranging from 2.05–2.07 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and three H+0.80+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Al3+more »« less
Materials Data on CaB2(H5N)2 by Materials Project

Dataset

Ca(NH2BH3)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one Ca(NH2BH3)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 8-coordinate geometry to two equivalent N3- and six H1+ atoms. Both Ca–N bond lengths are 2.47 Å. There are a spread of Ca–H bond distances ranging from 2.35–2.40 Å. B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.55 Å. There are a spread of B–H bond distances ranging from 1.23–1.25 Å. N3- is bonded in a 3-coordinate geometry tomore »« less
Materials Data on Na2MgB4(H5N)4 by Materials Project

Dataset

Na2Mg(NH2BH3)4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six H1+ atoms. There are a spread of Na–H bond distances ranging from 2.36–2.56 Å. Mg2+ is bonded to four equivalent N3- atoms to form MgN4 tetrahedra that share corners with four equivalent BH3N tetrahedra. All Mg–N bond lengths are 2.08 Å. B3- is bonded to one N3- and three H1+ atoms to form BH3N tetrahedra that share a cornercorner with one MgN4 tetrahedra. The B–N bond length is 1.57 Å. There is one shorter (1.23 Å) andmore »« less
Materials Data on Rb2B10(H5N)5 by Materials Project

Dataset

Rb2B2NH5(BH)8(NH3)4 is Ammonia-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of sixteen ammonia molecules; thirty-two boranediylradical molecules; and four Rb2B2NH5 ribbons oriented in the (1, 0, 0) direction. In each Rb2B2NH5 ribbon, Rb1+ is bonded in a 3-coordinate geometry to three H1+ atoms. There are a spread of Rb–H bond distances ranging from 2.94–3.13 Å. There are two inequivalent B+1.20- sites. In the first B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.21 Å. In the second B+1.20- site, B+1.20- ismore »« less
Materials Data on NaLiB2(H5N)2 by Materials Project

Dataset

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 firstmore »« less

Similar Records