Materials Data on Li3Be by Materials Project

doi:10.17188/1314883

Title: Materials Data on Li3Be by Materials Project

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Abstract

Li3Be is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to eight Li and four equivalent Be atoms to form distorted LiLi8Be4 cuboctahedra that share corners with twelve equivalent LiLi8Be4 cuboctahedra, edges with eight equivalent LiLi8Be4 cuboctahedra, edges with eight equivalent BeLi12 cuboctahedra, faces with four equivalent BeLi12 cuboctahedra, and faces with ten equivalent LiLi8Be4 cuboctahedra. There are four shorter (2.71 Å) and four longer (2.76 Å) Li–Li bond lengths. All Li–Be bond lengths are 2.76 Å. In the second Li site, Li is bonded in a distorted square co-planar geometry to eight equivalent Li and four equivalent Be atoms. All Li–Be bond lengths are 2.71 Å. Be is bonded to twelve Li atoms to form BeLi12 cuboctahedra that share corners with four equivalent BeLi12 cuboctahedra, edges with eight equivalent BeLi12 cuboctahedra, edges with sixteen equivalent LiLi8Be4 cuboctahedra, faces with four equivalent BeLi12 cuboctahedra, and faces with eight equivalent LiLi8Be4 cuboctahedra.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-975794

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; Li3Be; Be-Li

OSTI Identifier:: 1314883

DOI:: https://doi.org/10.17188/1314883

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                    The Materials Project. Materials Data on Li3Be by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1314883.

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                    The Materials Project. Materials Data on Li3Be by Materials Project.  United States.  doi:https://doi.org/10.17188/1314883

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                    The Materials Project. 2020.  
"Materials Data on Li3Be by Materials Project".  United States.  doi:https://doi.org/10.17188/1314883.  https://www.osti.gov/servlets/purl/1314883. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1314883,

  title        = {Materials Data on Li3Be by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li3Be is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to eight Li and four equivalent Be atoms to form distorted LiLi8Be4 cuboctahedra that share corners with twelve equivalent LiLi8Be4 cuboctahedra, edges with eight equivalent LiLi8Be4 cuboctahedra, edges with eight equivalent BeLi12 cuboctahedra, faces with four equivalent BeLi12 cuboctahedra, and faces with ten equivalent LiLi8Be4 cuboctahedra. There are four shorter (2.71 Å) and four longer (2.76 Å) Li–Li bond lengths. All Li–Be bond lengths are 2.76 Å. In the second Li site, Li is bonded in a distorted square co-planar geometry to eight equivalent Li and four equivalent Be atoms. All Li–Be bond lengths are 2.71 Å. Be is bonded to twelve Li atoms to form BeLi12 cuboctahedra that share corners with four equivalent BeLi12 cuboctahedra, edges with eight equivalent BeLi12 cuboctahedra, edges with sixteen equivalent LiLi8Be4 cuboctahedra, faces with four equivalent BeLi12 cuboctahedra, and faces with eight equivalent LiLi8Be4 cuboctahedra.},

  doi          = {10.17188/1314883},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1314883

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