Materials Data on CaGaH4 by Materials Project

doi:10.17188/1732535

Title: Materials Data on CaGaH4 by Materials Project

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Abstract

CaGaH4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to four H1- atoms. There are a spread of Ca–H bond distances ranging from 2.24–2.30 Å. Ga2+ is bonded in a tetrahedral geometry to four H1- atoms. There are a spread of Ga–H bond distances ranging from 1.59–1.61 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Ga2+ atom. In the second H1- site, H1- is bonded in a bent 120 degrees geometry to one Ca2+ and one Ga2+ atom. In the third H1- site, H1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Ga2+ atom. In the fourth H1- site, H1- is bonded in a bent 120 degrees geometry to one Ca2+ and one Ga2+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-04

Other Number(s):: mp-1101934

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; CaGaH4; Ca-Ga-H

OSTI Identifier:: 1732535

DOI:: https://doi.org/10.17188/1732535

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                    The Materials Project. Materials Data on CaGaH4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1732535.

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                    The Materials Project. Materials Data on CaGaH4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1732535

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                    The Materials Project. 2020.  
"Materials Data on CaGaH4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1732535.  https://www.osti.gov/servlets/purl/1732535. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1732535,

  title        = {Materials Data on CaGaH4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaGaH4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to four H1- atoms. There are a spread of Ca–H bond distances ranging from 2.24–2.30 Å. Ga2+ is bonded in a tetrahedral geometry to four H1- atoms. There are a spread of Ga–H bond distances ranging from 1.59–1.61 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Ga2+ atom. In the second H1- site, H1- is bonded in a bent 120 degrees geometry to one Ca2+ and one Ga2+ atom. In the third H1- site, H1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Ga2+ atom. In the fourth H1- site, H1- is bonded in a bent 120 degrees geometry to one Ca2+ and one Ga2+ atom.},

  doi          = {10.17188/1732535},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1732535

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