Materials Data on K3B12H12Br by Materials Project

doi:10.17188/1262996

Title: Materials Data on K3B12H12Br by Materials Project

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Abstract

K3B12H12Br crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to ten H+0.83+ and two equivalent Br1- atoms. There are a spread of K–H bond distances ranging from 2.92–3.14 Å. Both K–Br bond lengths are 3.48 Å. There are two inequivalent B1- sites. In the first B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.20 Å. In the second B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.21 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 two equivalent K1+ and one B1- atom. In the second H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to three equivalent K1+ and one B1- atom. Br1- is bonded to six equivalent K1+ atoms to form corner-sharing BrK6 octahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-510549

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:: 1262996

DOI:: https://doi.org/10.17188/1262996

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                    The Materials Project. Materials Data on K3B12H12Br by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1262996.

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                    The Materials Project. Materials Data on K3B12H12Br by Materials Project.  United States.  doi:https://doi.org/10.17188/1262996

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                    The Materials Project. 2020.  
"Materials Data on K3B12H12Br by Materials Project".  United States.  doi:https://doi.org/10.17188/1262996.  https://www.osti.gov/servlets/purl/1262996. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1262996,

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

  author       = {The Materials Project},

  abstractNote = {K3B12H12Br crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to ten H+0.83+ and two equivalent Br1- atoms. There are a spread of K–H bond distances ranging from 2.92–3.14 Å. Both K–Br bond lengths are 3.48 Å. There are two inequivalent B1- sites. In the first B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.20 Å. In the second B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.21 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 two equivalent K1+ and one B1- atom. In the second H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to three equivalent K1+ and one B1- atom. Br1- is bonded to six equivalent K1+ atoms to form corner-sharing BrK6 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1262996},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1262996

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