Materials Data on BaH2 by Materials Project

doi:10.17188/1199683

Title: Materials Data on BaH2 by Materials Project

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Abstract

BaH2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Ba–H bond distances ranging from 2.61–3.02 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Ba2+ atoms to form HBa4 tetrahedra that share corners with eight equivalent HBa5 square pyramids, corners with eight equivalent HBa4 tetrahedra, edges with six equivalent HBa5 square pyramids, and edges with two equivalent HBa4 tetrahedra. In the second H1- site, H1- is bonded to five equivalent Ba2+ atoms to form distorted HBa5 square pyramids that share corners with eight equivalent HBa5 square pyramids, corners with eight equivalent HBa4 tetrahedra, edges with six equivalent HBa5 square pyramids, and edges with six equivalent HBa4 tetrahedra.

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-23715

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; BaH2; Ba-H

OSTI Identifier:: 1199683

DOI:: https://doi.org/10.17188/1199683

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                    The Materials Project. Materials Data on BaH2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199683.

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                    The Materials Project. Materials Data on BaH2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199683

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                    The Materials Project. 2020.  
"Materials Data on BaH2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199683.  https://www.osti.gov/servlets/purl/1199683. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1199683,

  title        = {Materials Data on BaH2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaH2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Ba–H bond distances ranging from 2.61–3.02 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Ba2+ atoms to form HBa4 tetrahedra that share corners with eight equivalent HBa5 square pyramids, corners with eight equivalent HBa4 tetrahedra, edges with six equivalent HBa5 square pyramids, and edges with two equivalent HBa4 tetrahedra. In the second H1- site, H1- is bonded to five equivalent Ba2+ atoms to form distorted HBa5 square pyramids that share corners with eight equivalent HBa5 square pyramids, corners with eight equivalent HBa4 tetrahedra, edges with six equivalent HBa5 square pyramids, and edges with six equivalent HBa4 tetrahedra.},

  doi          = {10.17188/1199683},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1199683

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