Materials Data on CsB3H8 by Materials Project

doi:10.17188/1685440

Title: Materials Data on CsB3H8 by Materials Project

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Abstract

CsB3H8 crystallizes in the orthorhombic Ama2 space group. The structure is one-dimensional and consists of four CsB3H8 ribbons oriented in the (1, 0, 0) direction. Cs1+ is bonded in a 2-coordinate geometry to two H1+ atoms. Both Cs–H bond lengths are 3.07 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.27 Å. In the second B3- site, B3- is bonded in a 4-coordinate geometry to four H1+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.48 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one B3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one B3- atom. In the fifth H1+ site, H1+ is bonded in a distorted L-shaped geometry to two B3- atoms.

Publication Date:: 2019-01-10

Other Number(s):: mp-1191955

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; B-Cs-H; CsB3H8; crystal structure

OSTI Identifier:: 1685440

DOI:: https://doi.org/10.17188/1685440

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                    Materials Data on CsB3H8 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1685440.

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                    Materials Data on CsB3H8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1685440

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                    2019.  
"Materials Data on CsB3H8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1685440.  https://www.osti.gov/servlets/purl/1685440. Pub date:Thu Jan 10 23:00:00 EST 2019

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@article{osti_1685440,

  title        = {Materials Data on CsB3H8 by Materials Project},

  
  abstractNote = {CsB3H8 crystallizes in the orthorhombic Ama2 space group. The structure is one-dimensional and consists of four CsB3H8 ribbons oriented in the (1, 0, 0) direction. Cs1+ is bonded in a 2-coordinate geometry to two H1+ atoms. Both Cs–H bond lengths are 3.07 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.27 Å. In the second B3- site, B3- is bonded in a 4-coordinate geometry to four H1+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.48 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one B3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one B3- atom. In the fifth H1+ site, H1+ is bonded in a distorted L-shaped geometry to two B3- atoms.},

  doi          = {10.17188/1685440},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1685440

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