Materials Data on BaLiH3 by Materials Project

doi:10.17188/1199748

Title: Materials Data on BaLiH3 by Materials Project

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Abstract

LiBaH3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent H1- atoms to form LiH6 octahedra that share corners with six equivalent LiH6 octahedra and faces with eight equivalent BaH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–H bond lengths are 2.01 Å. Ba2+ is bonded to twelve equivalent H1- atoms to form BaH12 cuboctahedra that share corners with twelve equivalent BaH12 cuboctahedra, faces with six equivalent BaH12 cuboctahedra, and faces with eight equivalent LiH6 octahedra. All Ba–H bond lengths are 2.84 Å. H1- is bonded in a distorted linear geometry to two equivalent Li1+ and four equivalent Ba2+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-23818

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; BaLiH3; Ba-H-Li

OSTI Identifier:: 1199748

DOI:: https://doi.org/10.17188/1199748

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                    The Materials Project. Materials Data on BaLiH3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199748.

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                    The Materials Project. Materials Data on BaLiH3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199748

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                    The Materials Project. 2020.  
"Materials Data on BaLiH3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199748.  https://www.osti.gov/servlets/purl/1199748. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1199748,

  title        = {Materials Data on BaLiH3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiBaH3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent H1- atoms to form LiH6 octahedra that share corners with six equivalent LiH6 octahedra and faces with eight equivalent BaH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–H bond lengths are 2.01 Å. Ba2+ is bonded to twelve equivalent H1- atoms to form BaH12 cuboctahedra that share corners with twelve equivalent BaH12 cuboctahedra, faces with six equivalent BaH12 cuboctahedra, and faces with eight equivalent LiH6 octahedra. All Ba–H bond lengths are 2.84 Å. H1- is bonded in a distorted linear geometry to two equivalent Li1+ and four equivalent Ba2+ atoms.},

  doi          = {10.17188/1199748},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1199748

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