Materials Data on LiBeH3 by Materials Project

doi:10.17188/1200044

Title: Materials Data on LiBeH3 by Materials Project

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Abstract

LiBeH3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Li–H bond distances ranging from 1.95–2.16 Å. Be2+ is bonded to six H1- atoms to form corner-sharing BeH6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of Be–H bond distances ranging from 1.60–1.62 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted square co-planar geometry to two equivalent Li1+ and two equivalent Be2+ atoms. In the second H1- site, H1- is bonded to three equivalent Li1+ and two equivalent Be2+ atoms to form a mixture of distorted edge and corner-sharing HLi3Be2 trigonal bipyramids.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-24342

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; LiBeH3; Be-H-Li

OSTI Identifier:: 1200044

DOI:: https://doi.org/10.17188/1200044

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                    The Materials Project. Materials Data on LiBeH3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1200044.

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                    The Materials Project. Materials Data on LiBeH3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1200044

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                    The Materials Project. 2020.  
"Materials Data on LiBeH3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1200044.  https://www.osti.gov/servlets/purl/1200044. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1200044,

  title        = {Materials Data on LiBeH3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiBeH3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Li–H bond distances ranging from 1.95–2.16 Å. Be2+ is bonded to six H1- atoms to form corner-sharing BeH6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of Be–H bond distances ranging from 1.60–1.62 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted square co-planar geometry to two equivalent Li1+ and two equivalent Be2+ atoms. In the second H1- site, H1- is bonded to three equivalent Li1+ and two equivalent Be2+ atoms to form a mixture of distorted edge and corner-sharing HLi3Be2 trigonal bipyramids.},

  doi          = {10.17188/1200044},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1200044

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