Materials Data on CsGaH4 by Materials Project

doi:10.17188/1695068

Title: Materials Data on CsGaH4 by Materials Project

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Abstract

CsGaH4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Cs–H bond distances ranging from 3.20–3.32 Å. Ga3+ is bonded in a tetrahedral geometry to four H1- atoms. There is two shorter (1.59 Å) and two longer (1.61 Å) Ga–H bond length. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a single-bond geometry to one Cs1+ and one Ga3+ atom. In the second H1- site, H1- is bonded in a distorted single-bond geometry to one Cs1+ and one Ga3+ atom. In the third H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Ga3+ atom.

Publication Date:: 2019-01-11

Other Number(s):: mp-1191351

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Cs-Ga-H; CsGaH4; crystal structure

OSTI Identifier:: 1695068

DOI:: https://doi.org/10.17188/1695068

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                    Materials Data on CsGaH4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1695068.

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                    Materials Data on CsGaH4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1695068

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                    2019.  
"Materials Data on CsGaH4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1695068.  https://www.osti.gov/servlets/purl/1695068. Pub date:Fri Jan 11 04:00:00 UTC 2019

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@article{osti_1695068,

  title        = {Materials Data on CsGaH4 by Materials Project},

  
  abstractNote = {CsGaH4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Cs–H bond distances ranging from 3.20–3.32 Å. Ga3+ is bonded in a tetrahedral geometry to four H1- atoms. There is two shorter (1.59 Å) and two longer (1.61 Å) Ga–H bond length. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a single-bond geometry to one Cs1+ and one Ga3+ atom. In the second H1- site, H1- is bonded in a distorted single-bond geometry to one Cs1+ and one Ga3+ atom. In the third H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Ga3+ atom.},

  doi          = {10.17188/1695068},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1695068

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