Materials Data on Ba3(H6Ir)2 by Materials Project

doi:10.17188/1696391

Title: Materials Data on Ba3(H6Ir)2 by Materials Project

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Abstract

Ba3Ir2H12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six H1- atoms to form BaH6 octahedra that share edges with two equivalent IrBa2H5 pentagonal bipyramids. There are two shorter (2.57 Å) and four longer (2.85 Å) Ba–H bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to two equivalent Ir3+ and three H1- atoms. There are one shorter (2.65 Å) and one longer (2.66 Å) Ba–Ir bond lengths. There are one shorter (2.53 Å) and two longer (3.01 Å) Ba–H bond lengths. Ir3+ is bonded to two equivalent Ba2+ and five H1- atoms to form IrBa2H5 pentagonal bipyramids that share corners with two equivalent IrBa2H5 pentagonal bipyramids and an edgeedge with one BaH6 octahedra. There are a spread of Ir–H bond distances ranging from 1.63–1.67 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a 3-coordinate geometry to two Ba2+ and one Ir3+ atom. In the second H1- site, H1- is bonded in a bent 120 degrees geometry to two Ba2+ atoms. In the third H1- site, H1- is bondedmore »« less

Authors:: The Materials Project

Publication Date:: Fri Jan 11 00:00:00 EST 2019

Other Number(s):: mp-1182685

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; Ba3(H6Ir)2; Ba-H-Ir

OSTI Identifier:: 1696391

DOI:: https://doi.org/10.17188/1696391

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                    The Materials Project. Materials Data on Ba3(H6Ir)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1696391.

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                    The Materials Project. Materials Data on Ba3(H6Ir)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1696391

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                    The Materials Project. 2019.  
"Materials Data on Ba3(H6Ir)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1696391.  https://www.osti.gov/servlets/purl/1696391. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1696391,

  title        = {Materials Data on Ba3(H6Ir)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba3Ir2H12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six H1- atoms to form BaH6 octahedra that share edges with two equivalent IrBa2H5 pentagonal bipyramids. There are two shorter (2.57 Å) and four longer (2.85 Å) Ba–H bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to two equivalent Ir3+ and three H1- atoms. There are one shorter (2.65 Å) and one longer (2.66 Å) Ba–Ir bond lengths. There are one shorter (2.53 Å) and two longer (3.01 Å) Ba–H bond lengths. Ir3+ is bonded to two equivalent Ba2+ and five H1- atoms to form IrBa2H5 pentagonal bipyramids that share corners with two equivalent IrBa2H5 pentagonal bipyramids and an edgeedge with one BaH6 octahedra. There are a spread of Ir–H bond distances ranging from 1.63–1.67 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a 3-coordinate geometry to two Ba2+ and one Ir3+ atom. In the second H1- site, H1- is bonded in a bent 120 degrees geometry to two Ba2+ atoms. In the third H1- site, H1- is bonded in a distorted single-bond geometry to one Ir3+ atom. In the fourth H1- site, H1- is bonded in a distorted single-bond geometry to one Ir3+ atom.},

  doi          = {10.17188/1696391},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jan 11 00:00:00 EST 2019},

  month        = {Fri Jan 11 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1696391

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