Materials Data on BH4N by Materials Project

doi:10.17188/1201560

Title: Materials Data on BH4N by Materials Project

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Abstract

BNH4 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of four BNH4 clusters. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to two equivalent N3- and two H atoms to form corner-sharing BH2N2 tetrahedra. Both B–N bond lengths are 1.58 Å. Both B–H bond lengths are 1.22 Å. In the second B3+ site, B3+ is bonded to two N3- and two H atoms to form corner-sharing BH2N2 tetrahedra. Both B–N bond lengths are 1.58 Å. Both B–H bond lengths are 1.22 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent B3+ and two H atoms to form corner-sharing NB2H2 tetrahedra. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded to two B3+ and two H atoms to form distorted corner-sharing NB2H2 tetrahedra. Both N–H bond lengths are 1.03 Å. There are eight inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one B3+ atom. In the second H site, H is bonded in a single-bond geometry to one B3+ atom. In themore »« less

Authors:: The Materials Project

Publication Date:: Fri May 01 00:00:00 EDT 2020

Other Number(s):: mp-27341

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; BH4N; B-H-N

OSTI Identifier:: 1201560

DOI:: https://doi.org/10.17188/1201560

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                    The Materials Project. Materials Data on BH4N by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1201560.

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                    The Materials Project. Materials Data on BH4N by Materials Project.  United States.  doi:https://doi.org/10.17188/1201560

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                    The Materials Project. 2020.  
"Materials Data on BH4N by Materials Project".  United States.  doi:https://doi.org/10.17188/1201560.  https://www.osti.gov/servlets/purl/1201560. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1201560,

  title        = {Materials Data on BH4N by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BNH4 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of four BNH4 clusters. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to two equivalent N3- and two H atoms to form corner-sharing BH2N2 tetrahedra. Both B–N bond lengths are 1.58 Å. Both B–H bond lengths are 1.22 Å. In the second B3+ site, B3+ is bonded to two N3- and two H atoms to form corner-sharing BH2N2 tetrahedra. Both B–N bond lengths are 1.58 Å. Both B–H bond lengths are 1.22 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent B3+ and two H atoms to form corner-sharing NB2H2 tetrahedra. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded to two B3+ and two H atoms to form distorted corner-sharing NB2H2 tetrahedra. Both N–H bond lengths are 1.03 Å. There are eight inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one B3+ atom. In the second H site, H is bonded in a single-bond geometry to one B3+ atom. In the third H site, H is bonded in a single-bond geometry to one N3- atom. In the fourth H site, H is bonded in a single-bond geometry to one B3+ atom. In the fifth H site, H is bonded in a single-bond geometry to one N3- atom. In the sixth H site, H is bonded in a single-bond geometry to one N3- atom. In the seventh H site, H is bonded in a single-bond geometry to one B3+ atom. In the eighth H site, H is bonded in a single-bond geometry to one N3- atom.},

  doi          = {10.17188/1201560},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 00:00:00 EDT 2020},

  month        = {Fri May 01 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1201560

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