Materials Data on BaH4(IO)2 by Materials Project

doi:10.17188/1199903

Title: Materials Data on BaH4(IO)2 by Materials Project

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Abstract

Ba(H2O)2(I)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight hydriodic acid molecules and two Ba(H2O)2 ribbons oriented in the (0, 0, 1) direction. In each Ba(H2O)2 ribbon, Ba2+ is bonded in a 10-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.86 Å) and two longer (2.94 Å) Ba–O bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-24090

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; BaH4(IO)2; Ba-H-I-O

OSTI Identifier:: 1199903

DOI:: https://doi.org/10.17188/1199903

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                    The Materials Project. Materials Data on BaH4(IO)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199903.

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                    The Materials Project. Materials Data on BaH4(IO)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199903

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                    The Materials Project. 2020.  
"Materials Data on BaH4(IO)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199903.  https://www.osti.gov/servlets/purl/1199903. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1199903,

  title        = {Materials Data on BaH4(IO)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba(H2O)2(I)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight hydriodic acid molecules and two Ba(H2O)2 ribbons oriented in the (0, 0, 1) direction. In each Ba(H2O)2 ribbon, Ba2+ is bonded in a 10-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.86 Å) and two longer (2.94 Å) Ba–O bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms.},

  doi          = {10.17188/1199903},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1199903

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