Materials Data on CaH2 by Materials Project

doi:10.17188/1718541

Title: Materials Data on CaH2 by Materials Project

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Abstract

CaH2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 3-coordinate geometry to eleven H1- atoms. There are a spread of Ca–H bond distances ranging from 2.21–2.74 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to six equivalent Ca2+ atoms to form a mixture of corner, edge, and face-sharing HCa6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. In the second H1- site, H1- is bonded in a 5-coordinate geometry to five equivalent Ca2+ atoms.

Publication Date:: Tue May 05 04:00:00 UTC 2020

Other Number(s):: mp-1181926

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; Ca-H; CaH2; crystal structure

OSTI Identifier:: 1718541

DOI:: https://doi.org/10.17188/1718541

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                    Materials Data on CaH2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1718541.

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                    Materials Data on CaH2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1718541

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                    2020.  
"Materials Data on CaH2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1718541.  https://www.osti.gov/servlets/purl/1718541. Pub date:Tue May 05 04:00:00 UTC 2020

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@article{osti_1718541,

  title        = {Materials Data on CaH2 by Materials Project},

  
  abstractNote = {CaH2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 3-coordinate geometry to eleven H1- atoms. There are a spread of Ca–H bond distances ranging from 2.21–2.74 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to six equivalent Ca2+ atoms to form a mixture of corner, edge, and face-sharing HCa6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. In the second H1- site, H1- is bonded in a 5-coordinate geometry to five equivalent Ca2+ atoms.},

  doi          = {10.17188/1718541},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue May 05 04:00:00 UTC 2020},

  month        = {Tue May 05 04:00:00 UTC 2020}

}

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DOI: https://doi.org/10.17188/1718541

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