Materials Data on NaBeH3 by Materials Project

doi:10.17188/1199690

Title: Materials Data on NaBeH3 by Materials Project

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Abstract

NaBeH3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent H1- atoms to form NaH12 cuboctahedra that share corners with twelve equivalent NaH12 cuboctahedra, faces with six equivalent NaH12 cuboctahedra, and faces with eight equivalent BeH6 octahedra. All Na–H bond lengths are 2.36 Å. Be2+ is bonded to six equivalent H1- atoms to form BeH6 octahedra that share corners with six equivalent BeH6 octahedra and faces with eight equivalent NaH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–H bond lengths are 1.67 Å. H1- is bonded to four equivalent Na1+ and two equivalent Be2+ atoms to form a mixture of distorted corner, edge, and face-sharing HNa4Be2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

Authors:: The Materials Project

Publication Date:: Fri Jul 24 00:00:00 EDT 2020

Other Number(s):: mp-23729

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; NaBeH3; Be-H-Na

OSTI Identifier:: 1199690

DOI:: https://doi.org/10.17188/1199690

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                    The Materials Project. Materials Data on NaBeH3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199690.

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                    The Materials Project. Materials Data on NaBeH3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199690

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                    The Materials Project. 2020.  
"Materials Data on NaBeH3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199690.  https://www.osti.gov/servlets/purl/1199690. Pub date:Fri Jul 24 00:00:00 EDT 2020

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@article{osti_1199690,

  title        = {Materials Data on NaBeH3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaBeH3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent H1- atoms to form NaH12 cuboctahedra that share corners with twelve equivalent NaH12 cuboctahedra, faces with six equivalent NaH12 cuboctahedra, and faces with eight equivalent BeH6 octahedra. All Na–H bond lengths are 2.36 Å. Be2+ is bonded to six equivalent H1- atoms to form BeH6 octahedra that share corners with six equivalent BeH6 octahedra and faces with eight equivalent NaH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–H bond lengths are 1.67 Å. H1- is bonded to four equivalent Na1+ and two equivalent Be2+ atoms to form a mixture of distorted corner, edge, and face-sharing HNa4Be2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.},

  doi          = {10.17188/1199690},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 24 00:00:00 EDT 2020},

  month        = {Fri Jul 24 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1199690

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