Materials Data on B10H13I by Materials Project

doi:10.17188/1656081

Title: Materials Data on B10H13I by Materials Project

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Abstract

BHB3H5B6H7I crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four boranediylradical molecules, four B3H5 clusters, and four B6H7I clusters. In each B3H5 cluster, there are three inequivalent B+1.20- sites. In the first B+1.20- site, B+1.20- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.19 Å) and two longer (1.35 Å) B–H bond length. In the second B+1.20- site, B+1.20- is bonded in a distorted water-like geometry to two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the third B+1.20- site, B+1.20- is bonded in a distorted water-like geometry to two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the fourth H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms. Inmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1199051

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; B10H13I; B-H-I

OSTI Identifier:: 1656081

DOI:: https://doi.org/10.17188/1656081

Citation Formats


                    The Materials Project. Materials Data on B10H13I by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1656081.

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                    The Materials Project. Materials Data on B10H13I by Materials Project.  United States.  doi:https://doi.org/10.17188/1656081

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                    The Materials Project. 2019.  
"Materials Data on B10H13I by Materials Project".  United States.  doi:https://doi.org/10.17188/1656081.  https://www.osti.gov/servlets/purl/1656081. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1656081,

  title        = {Materials Data on B10H13I by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BHB3H5B6H7I crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four boranediylradical molecules, four B3H5 clusters, and four B6H7I clusters. In each B3H5 cluster, there are three inequivalent B+1.20- sites. In the first B+1.20- site, B+1.20- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.19 Å) and two longer (1.35 Å) B–H bond length. In the second B+1.20- site, B+1.20- is bonded in a distorted water-like geometry to two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the third B+1.20- site, B+1.20- is bonded in a distorted water-like geometry to two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the fourth H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms. In the fifth H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms. In each B6H7I cluster, there are six 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 B+1.20- and one H1+ atom. The B–B bond length is 1.77 Å. The B–H bond length is 1.19 Å. In the second B+1.20- site, B+1.20- is bonded in a 1-coordinate geometry to five B+1.20- and one I1- atom. There are a spread of B–B bond distances ranging from 1.72–1.79 Å. The B–I bond length is 2.21 Å. In the third B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one B+1.20- and one H1+ atom. The B–H bond length is 1.20 Å. In the fourth B+1.20- site, B+1.20- is bonded in a distorted water-like geometry to one B+1.20- and two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. In the fifth B+1.20- site, B+1.20- is bonded in a distorted trigonal non-coplanar geometry to one B+1.20- and three H1+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.35 Å. In the sixth B+1.20- site, B+1.20- is bonded in a distorted water-like geometry to one B+1.20- and two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the fifth H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the seventh H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms. I1- is bonded in a single-bond geometry to one B+1.20- atom.},

  doi          = {10.17188/1656081},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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