Materials Data on B5H7S by Materials Project

doi:10.17188/1682789

Title: Materials Data on B5H7S by Materials Project

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Abstract

B5H7S is beta Np structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four B5H7S clusters. there are ten inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to five B+0.60- and one S2- atom. There is two shorter (1.77 Å) and three longer (1.78 Å) B–B bond length. The B–S bond length is 1.86 Å. In the second B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to five B+0.60- and one S2- atom. There are a spread of B–B bond distances ranging from 1.74–1.82 Å. The B–S bond length is 1.87 Å. In the third B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to two B+0.60- and one H+0.71+ atom. The B–H bond length is 1.19 Å. In the fourth B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one B+0.60- and one H+0.71+ atom. The B–H bond length is 1.19 Å. In the fifth B+0.60- site, B+0.60- is bonded in a water-like geometry to two B+0.60- and two H+0.71+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the sixth B+0.60-more »« less

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1197387

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; B5H7S; B-H-S

OSTI Identifier:: 1682789

DOI:: https://doi.org/10.17188/1682789

Citation Formats


                    The Materials Project. Materials Data on B5H7S by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1682789.

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                    The Materials Project. Materials Data on B5H7S by Materials Project.  United States.  doi:https://doi.org/10.17188/1682789

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                    The Materials Project. 2019.  
"Materials Data on B5H7S by Materials Project".  United States.  doi:https://doi.org/10.17188/1682789.  https://www.osti.gov/servlets/purl/1682789. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1682789,

  title        = {Materials Data on B5H7S by Materials Project},

  author       = {The Materials Project},

  abstractNote = {B5H7S is beta Np structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four B5H7S clusters. there are ten inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to five B+0.60- and one S2- atom. There is two shorter (1.77 Å) and three longer (1.78 Å) B–B bond length. The B–S bond length is 1.86 Å. In the second B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to five B+0.60- and one S2- atom. There are a spread of B–B bond distances ranging from 1.74–1.82 Å. The B–S bond length is 1.87 Å. In the third B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to two B+0.60- and one H+0.71+ atom. The B–H bond length is 1.19 Å. In the fourth B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one B+0.60- and one H+0.71+ atom. The B–H bond length is 1.19 Å. In the fifth B+0.60- site, B+0.60- is bonded in a water-like geometry to two B+0.60- and two H+0.71+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the sixth B+0.60- site, B+0.60- is bonded in a distorted trigonal non-coplanar geometry to one B+0.60- and three H+0.71+ atoms. There is one shorter (1.19 Å) and two longer (1.34 Å) B–H bond length. In the seventh B+0.60- site, B+0.60- is bonded in a distorted water-like geometry to one B+0.60- and two H+0.71+ atoms. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. In the eighth B+0.60- site, B+0.60- is bonded in a distorted water-like geometry to two H+0.71+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the ninth B+0.60- site, B+0.60- is bonded in a distorted trigonal non-coplanar geometry to three H+0.71+ atoms. There is one shorter (1.19 Å) and two longer (1.34 Å) B–H bond length. In the tenth B+0.60- site, B+0.60- is bonded in a water-like geometry to one B+0.60- and two H+0.71+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. There are fourteen inequivalent H+0.71+ sites. In the first H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.35 Å. In the second H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.34 Å. In the third H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B+0.60- atom. In the fourth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B+0.60- atom. In the fifth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B+0.60- atom. In the sixth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B+0.60- atom. In the seventh H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B+0.60- atom. In the eighth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B+0.60- atom. In the ninth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B+0.60- atom. In the tenth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B+0.60- atom. In the eleventh H+0.71+ site, H+0.71+ is bonded in an L-shaped geometry to two B+0.60- atoms. In the twelfth H+0.71+ site, H+0.71+ is bonded in an L-shaped geometry to two B+0.60- atoms. In the thirteenth H+0.71+ site, H+0.71+ is bonded in an L-shaped geometry to two B+0.60- atoms. In the fourteenth H+0.71+ site, H+0.71+ is bonded in an L-shaped geometry to two B+0.60- atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one B+0.60- and one H+0.71+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one B+0.60- and one H+0.71+ atom.},

  doi          = {10.17188/1682789},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1682789

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