Materials Data on BaNaH6Ir by Materials Project

doi:10.17188/1744209

Title: Materials Data on BaNaH6Ir by Materials Project

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Abstract

NaBaIrH6 crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four sodium molecules and one BaIrH6 framework. In the BaIrH6 framework, Ba2+ is bonded to twelve equivalent H1- atoms to form BaH12 cuboctahedra that share corners with twelve equivalent BaH12 cuboctahedra and faces with four equivalent IrH6 octahedra. All Ba–H bond lengths are 2.79 Å. Ir3+ is bonded to six equivalent H1- atoms to form IrH6 octahedra that share faces with four equivalent BaH12 cuboctahedra. All Ir–H bond lengths are 1.69 Å. H1- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and one Ir3+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-09

Other Number(s):: mp-1182061

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; BaNaH6Ir; Ba-H-Ir-Na

OSTI Identifier:: 1744209

DOI:: https://doi.org/10.17188/1744209

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                    The Materials Project. Materials Data on BaNaH6Ir by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1744209.

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                    The Materials Project. Materials Data on BaNaH6Ir by Materials Project.  United States.  doi:https://doi.org/10.17188/1744209

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                    The Materials Project. 2020.  
"Materials Data on BaNaH6Ir by Materials Project".  United States.  doi:https://doi.org/10.17188/1744209.  https://www.osti.gov/servlets/purl/1744209. Pub date:Sat May 09 00:00:00 EDT 2020

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@article{osti_1744209,

  title        = {Materials Data on BaNaH6Ir by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaBaIrH6 crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four sodium molecules and one BaIrH6 framework. In the BaIrH6 framework, Ba2+ is bonded to twelve equivalent H1- atoms to form BaH12 cuboctahedra that share corners with twelve equivalent BaH12 cuboctahedra and faces with four equivalent IrH6 octahedra. All Ba–H bond lengths are 2.79 Å. Ir3+ is bonded to six equivalent H1- atoms to form IrH6 octahedra that share faces with four equivalent BaH12 cuboctahedra. All Ir–H bond lengths are 1.69 Å. H1- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and one Ir3+ atom.},

  doi          = {10.17188/1744209},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1744209

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