Materials Data on CaH2 by Materials Project

doi:10.17188/1199681

Title: Materials Data on CaH2 by Materials Project

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Abstract

CaH2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Ca–H bond distances ranging from 2.24–2.62 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Ca2+ atoms to form HCa4 tetrahedra that share corners with eight equivalent HCa5 square pyramids, corners with eight equivalent HCa4 tetrahedra, edges with six equivalent HCa5 square pyramids, and edges with two equivalent HCa4 tetrahedra. In the second H1- site, H1- is bonded to five equivalent Ca2+ atoms to form distorted HCa5 square pyramids that share corners with eight equivalent HCa5 square pyramids, corners with eight equivalent HCa4 tetrahedra, edges with six equivalent HCa5 square pyramids, and edges with six equivalent HCa4 tetrahedra.

Authors:: The Materials Project

Publication Date:: Tue Jul 18 00:00:00 EDT 2017

Other Number(s):: mp-23713

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; CaH2; Ca-H

OSTI Identifier:: 1199681

DOI:: https://doi.org/10.17188/1199681

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                    The Materials Project. Materials Data on CaH2 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1199681.

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                    The Materials Project. Materials Data on CaH2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199681

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                    The Materials Project. 2017.  
"Materials Data on CaH2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199681.  https://www.osti.gov/servlets/purl/1199681. Pub date:Tue Jul 18 00:00:00 EDT 2017

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@article{osti_1199681,

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

  author       = {The Materials Project},

  abstractNote = {CaH2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Ca–H bond distances ranging from 2.24–2.62 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Ca2+ atoms to form HCa4 tetrahedra that share corners with eight equivalent HCa5 square pyramids, corners with eight equivalent HCa4 tetrahedra, edges with six equivalent HCa5 square pyramids, and edges with two equivalent HCa4 tetrahedra. In the second H1- site, H1- is bonded to five equivalent Ca2+ atoms to form distorted HCa5 square pyramids that share corners with eight equivalent HCa5 square pyramids, corners with eight equivalent HCa4 tetrahedra, edges with six equivalent HCa5 square pyramids, and edges with six equivalent HCa4 tetrahedra.},

  doi          = {10.17188/1199681},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 18 00:00:00 EDT 2017},

  month        = {Tue Jul 18 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1199681

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