Materials Data on BH2NCl2 by Materials Project

doi:10.17188/1287244

Title: Materials Data on BH2NCl2 by Materials Project

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Abstract

BNH2Cl2 is Iron carbide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four BNH2Cl2 clusters. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to two equivalent N3- and two Cl1- atoms to form corner-sharing BN2Cl2 tetrahedra. Both B–N bond lengths are 1.58 Å. There is one shorter (1.85 Å) and one longer (1.86 Å) B–Cl bond length. In the second B3+ site, B3+ is bonded to two N3- and two Cl1- atoms to form corner-sharing BN2Cl2 tetrahedra. Both B–N bond lengths are 1.59 Å. There is one shorter (1.84 Å) and one longer (1.85 Å) B–Cl bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent B3+ and two H1+ atoms to form corner-sharing NB2H2 tetrahedra. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the second N3- site, N3- is bonded to two B3+ and two H1+ atoms to form distorted corner-sharing NB2H2 tetrahedra. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-720847

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; BH2NCl2; B-Cl-H-N

OSTI Identifier:: 1287244

DOI:: https://doi.org/10.17188/1287244

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                    The Materials Project. Materials Data on BH2NCl2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1287244.

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                    The Materials Project. Materials Data on BH2NCl2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1287244

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                    The Materials Project. 2020.  
"Materials Data on BH2NCl2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1287244.  https://www.osti.gov/servlets/purl/1287244. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1287244,

  title        = {Materials Data on BH2NCl2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BNH2Cl2 is Iron carbide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four BNH2Cl2 clusters. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to two equivalent N3- and two Cl1- atoms to form corner-sharing BN2Cl2 tetrahedra. Both B–N bond lengths are 1.58 Å. There is one shorter (1.85 Å) and one longer (1.86 Å) B–Cl bond length. In the second B3+ site, B3+ is bonded to two N3- and two Cl1- atoms to form corner-sharing BN2Cl2 tetrahedra. Both B–N bond lengths are 1.59 Å. There is one shorter (1.84 Å) and one longer (1.85 Å) B–Cl bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent B3+ and two H1+ atoms to form corner-sharing NB2H2 tetrahedra. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the second N3- site, N3- is bonded to two B3+ and two H1+ atoms to form distorted corner-sharing NB2H2 tetrahedra. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom.},

  doi          = {10.17188/1287244},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1287244

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