Materials Data on B3H5 by Materials Project

doi:10.17188/1204193

Title: Materials Data on B3H5 by Materials Project

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Abstract

B5H9BH is Cubic alpha N2-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four boranediylradical molecules and four B5H9 clusters. In each B5H9 cluster, there are three inequivalent B1- sites. In the first B1- site, B1- is bonded in a distorted trigonal non-coplanar geometry to three H+0.60+ atoms. There is one shorter (1.19 Å) and two longer (1.31 Å) B–H bond length. In the second B1- site, B1- is bonded in a distorted trigonal non-coplanar geometry to three H+0.60+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.38 Å. In the third B1- site, B1- is bonded in a distorted water-like geometry to two H+0.60+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. There are five inequivalent H+0.60+ sites. In the first H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B1- atom. In the second H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B1- atom. In the third H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B1- atom. In the fourth H+0.60+ site, H+0.60+ is bonded in an L-shaped geometry to two B1-more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-29721

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; B3H5; B-H

OSTI Identifier:: 1204193

DOI:: https://doi.org/10.17188/1204193

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                    The Materials Project. Materials Data on B3H5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204193.

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                    The Materials Project. Materials Data on B3H5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204193

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                    The Materials Project. 2020.  
"Materials Data on B3H5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204193.  https://www.osti.gov/servlets/purl/1204193. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1204193,

  title        = {Materials Data on B3H5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {B5H9BH is Cubic alpha N2-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four boranediylradical molecules and four B5H9 clusters. In each B5H9 cluster, there are three inequivalent B1- sites. In the first B1- site, B1- is bonded in a distorted trigonal non-coplanar geometry to three H+0.60+ atoms. There is one shorter (1.19 Å) and two longer (1.31 Å) B–H bond length. In the second B1- site, B1- is bonded in a distorted trigonal non-coplanar geometry to three H+0.60+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.38 Å. In the third B1- site, B1- is bonded in a distorted water-like geometry to two H+0.60+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. There are five inequivalent H+0.60+ sites. In the first H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B1- atom. In the second H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B1- atom. In the third H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B1- atom. In the fourth H+0.60+ site, H+0.60+ is bonded in an L-shaped geometry to two B1- atoms. In the fifth H+0.60+ site, H+0.60+ is bonded in an L-shaped geometry to two B1- atoms.},

  doi          = {10.17188/1204193},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1204193

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