Materials Data on K3B12H12Br by Materials Project

doi:10.17188/1732989

Title: Materials Data on K3B12H12Br by Materials Project

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Abstract

K3B12H4Br(H2)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of eight hydrogen molecules and one K3B12H4Br framework. In the K3B12H4Br framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a square co-planar geometry to four B1- atoms. There are two shorter (3.11 Å) and two longer (3.12 Å) K–B bond lengths. In the second K1+ site, K1+ is bonded in a linear geometry to two equivalent B1- and two equivalent H+0.83+ atoms. Both K–B bond lengths are 3.33 Å. Both K–H bond lengths are 2.43 Å. There are four inequivalent B1- sites. In the first B1- site, B1- is bonded in a 6-coordinate geometry to one K1+ and five B1- atoms. There are a spread of B–B bond distances ranging from 1.68–1.76 Å. In the second B1- site, B1- is bonded in a 1-coordinate geometry to one K1+, five B1-, and one H+0.83+ atom. There are a spread of B–B bond distances ranging from 1.68–1.82 Å. The B–H bond length is 1.50 Å. In the third B1- site, B1- is bonded in a 6-coordinate geometry to one K1+ and five B1- atoms. There is one shorter (1.75 Å)more »« less

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1180984

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; K3B12H12Br; B-Br-H-K

OSTI Identifier:: 1732989

DOI:: https://doi.org/10.17188/1732989

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                    The Materials Project. Materials Data on K3B12H12Br by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1732989.

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                    The Materials Project. Materials Data on K3B12H12Br by Materials Project.  United States.  doi:https://doi.org/10.17188/1732989

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                    The Materials Project. 2019.  
"Materials Data on K3B12H12Br by Materials Project".  United States.  doi:https://doi.org/10.17188/1732989.  https://www.osti.gov/servlets/purl/1732989. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1732989,

  title        = {Materials Data on K3B12H12Br by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K3B12H4Br(H2)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of eight hydrogen molecules and one K3B12H4Br framework. In the K3B12H4Br framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a square co-planar geometry to four B1- atoms. There are two shorter (3.11 Å) and two longer (3.12 Å) K–B bond lengths. In the second K1+ site, K1+ is bonded in a linear geometry to two equivalent B1- and two equivalent H+0.83+ atoms. Both K–B bond lengths are 3.33 Å. Both K–H bond lengths are 2.43 Å. There are four inequivalent B1- sites. In the first B1- site, B1- is bonded in a 6-coordinate geometry to one K1+ and five B1- atoms. There are a spread of B–B bond distances ranging from 1.68–1.76 Å. In the second B1- site, B1- is bonded in a 1-coordinate geometry to one K1+, five B1-, and one H+0.83+ atom. There are a spread of B–B bond distances ranging from 1.68–1.82 Å. The B–H bond length is 1.50 Å. In the third B1- site, B1- is bonded in a 6-coordinate geometry to one K1+ and five B1- atoms. There is one shorter (1.75 Å) and one longer (1.78 Å) B–B bond length. In the fourth B1- site, B1- is bonded in a distorted single-bond geometry to five B1- and one H+0.83+ atom. The B–H bond length is 1.22 Å. There are two inequivalent H+0.83+ sites. In the first H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one B1- and one Br1- atom. The H–Br bond length is 2.28 Å. In the second H+0.83+ site, H+0.83+ is bonded in a distorted trigonal planar geometry to one K1+ and two equivalent B1- atoms. Br1- is bonded in a distorted linear geometry to two equivalent H+0.83+ atoms.},

  doi          = {10.17188/1732989},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1732989

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