Materials Data on B9H11 by Materials Project

doi:10.17188/1286276

Title: Materials Data on B9H11 by Materials Project

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Abstract

B7H9(BH)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen boranediylradical molecules and four B7H9 clusters. In each B7H9 cluster, there are fourteen inequivalent B1- sites. In the first B1- site, B1- is bonded in a distorted single-bond geometry to one B1- and one H+0.82+ atom. The B–B bond length is 1.77 Å. The B–H bond length is 1.20 Å. In the second B1- site, B1- is bonded in a distorted single-bond geometry to one B1- and one H+0.82+ atom. The B–B bond length is 1.84 Å. The B–H bond length is 1.19 Å. In the third B1- site, B1- is bonded in a distorted water-like geometry to one B1- and two H+0.82+ atoms. The B–B bond length is 1.99 Å. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the fourth B1- site, B1- is bonded in a distorted trigonal non-coplanar geometry to three H+0.82+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.34 Å. In the fifth B1- site, B1- is bonded in a distorted water-like geometry to two H+0.82+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–Hmore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-706937

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; B9H11; B-H

OSTI Identifier:: 1286276

DOI:: https://doi.org/10.17188/1286276

Citation Formats


                    The Materials Project. Materials Data on B9H11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1286276.

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                    The Materials Project. Materials Data on B9H11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1286276

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                    The Materials Project. 2020.  
"Materials Data on B9H11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1286276.  https://www.osti.gov/servlets/purl/1286276. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1286276,

  title        = {Materials Data on B9H11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {B7H9(BH)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen boranediylradical molecules and four B7H9 clusters. In each B7H9 cluster, there are fourteen inequivalent B1- sites. In the first B1- site, B1- is bonded in a distorted single-bond geometry to one B1- and one H+0.82+ atom. The B–B bond length is 1.77 Å. The B–H bond length is 1.20 Å. In the second B1- site, B1- is bonded in a distorted single-bond geometry to one B1- and one H+0.82+ atom. The B–B bond length is 1.84 Å. The B–H bond length is 1.19 Å. In the third B1- site, B1- is bonded in a distorted water-like geometry to one B1- and two H+0.82+ atoms. The B–B bond length is 1.99 Å. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the fourth B1- site, B1- is bonded in a distorted trigonal non-coplanar geometry to three H+0.82+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.34 Å. In the fifth B1- site, B1- is bonded in a distorted water-like geometry to two H+0.82+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the sixth B1- site, B1- is bonded in a distorted water-like geometry to two H+0.82+ atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. In the seventh B1- site, B1- is bonded in a distorted bent 120 degrees geometry to one B1- and two H+0.82+ atoms. The B–B bond length is 1.82 Å. Both B–H bond lengths are 1.37 Å. In the eighth B1- site, B1- is bonded in a 7-coordinate geometry to seven B1- atoms. There are a spread of B–B bond distances ranging from 1.78–1.98 Å. In the ninth B1- site, B1- is bonded in a distorted single-bond geometry to one B1- and one H+0.82+ atom. The B–H bond length is 1.19 Å. In the tenth B1- site, B1- is bonded in a distorted single-bond geometry to one B1- and one H+0.82+ atom. The B–H bond length is 1.19 Å. In the eleventh B1- site, B1- is bonded in a distorted water-like geometry to one B1- and two H+0.82+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the twelfth B1- site, B1- is bonded in a distorted trigonal non-coplanar geometry to three H+0.82+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.34 Å. In the thirteenth B1- site, B1- is bonded in a distorted water-like geometry to two H+0.82+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the fourteenth B1- site, B1- is bonded in a distorted water-like geometry to two H+0.82+ atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. There are eighteen inequivalent H+0.82+ sites. In the first H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B1- atom. In the second H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B1- atom. In the third H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B1- atom. In the fourth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B1- atom. In the fifth H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to two B1- atoms. In the sixth H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to two B1- atoms. In the seventh H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to two B1- atoms. In the eighth H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to two B1- atoms. In the ninth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B1- atom. In the tenth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B1- atom. In the eleventh H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B1- atom. In the twelfth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B1- atom. In the thirteenth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B1- atom. In the fourteenth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B1- atom. In the fifteenth H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to two B1- atoms. In the sixteenth H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to two B1- atoms. In the seventeenth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B1- atom. In the eighteenth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one B1- atom.},

  doi          = {10.17188/1286276},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1286276

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