Materials Data on BeNi3 by Materials Project

doi:10.17188/1680428

Title: Materials Data on BeNi3 by Materials Project

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Abstract

BeNi3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Be is bonded to twelve Ni atoms to form BeNi12 cuboctahedra that share corners with four equivalent BeNi12 cuboctahedra, corners with eight equivalent NiBe4Ni8 cuboctahedra, edges with eight equivalent BeNi12 cuboctahedra, edges with sixteen equivalent NiBe4Ni8 cuboctahedra, faces with four equivalent BeNi12 cuboctahedra, and faces with fourteen NiBe4Ni8 cuboctahedra. There are eight shorter (2.41 Å) and four longer (2.45 Å) Be–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Be and eight Ni atoms to form distorted NiBe4Ni8 cuboctahedra that share corners with twelve equivalent NiBe4Ni8 cuboctahedra, edges with eight equivalent BeNi12 cuboctahedra, edges with sixteen NiBe4Ni8 cuboctahedra, faces with four equivalent BeNi12 cuboctahedra, and faces with fourteen NiBe4Ni8 cuboctahedra. There are four shorter (2.41 Å) and four longer (2.45 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to four equivalent Be and eight equivalent Ni atoms to form NiBe4Ni8 cuboctahedra that share corners with four equivalent NiBe4Ni8 cuboctahedra, corners with eight equivalent BeNi12 cuboctahedra, edges with twenty-four NiBe4Ni8 cuboctahedra, faces with six equivalent BeNi12 cuboctahedra, and facesmore » with twelve NiBe4Ni8 cuboctahedra.« less

Authors:: The Materials Project

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

Other Number(s):: mp-1183432

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; BeNi3; Be-Ni

OSTI Identifier:: 1680428

DOI:: https://doi.org/10.17188/1680428

Citation Formats


                    The Materials Project. Materials Data on BeNi3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1680428.

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                    The Materials Project. Materials Data on BeNi3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1680428

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                    The Materials Project. 2020.  
"Materials Data on BeNi3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1680428.  https://www.osti.gov/servlets/purl/1680428. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1680428,

  title        = {Materials Data on BeNi3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BeNi3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Be is bonded to twelve Ni atoms to form BeNi12 cuboctahedra that share corners with four equivalent BeNi12 cuboctahedra, corners with eight equivalent NiBe4Ni8 cuboctahedra, edges with eight equivalent BeNi12 cuboctahedra, edges with sixteen equivalent NiBe4Ni8 cuboctahedra, faces with four equivalent BeNi12 cuboctahedra, and faces with fourteen NiBe4Ni8 cuboctahedra. There are eight shorter (2.41 Å) and four longer (2.45 Å) Be–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Be and eight Ni atoms to form distorted NiBe4Ni8 cuboctahedra that share corners with twelve equivalent NiBe4Ni8 cuboctahedra, edges with eight equivalent BeNi12 cuboctahedra, edges with sixteen NiBe4Ni8 cuboctahedra, faces with four equivalent BeNi12 cuboctahedra, and faces with fourteen NiBe4Ni8 cuboctahedra. There are four shorter (2.41 Å) and four longer (2.45 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to four equivalent Be and eight equivalent Ni atoms to form NiBe4Ni8 cuboctahedra that share corners with four equivalent NiBe4Ni8 cuboctahedra, corners with eight equivalent BeNi12 cuboctahedra, edges with twenty-four NiBe4Ni8 cuboctahedra, faces with six equivalent BeNi12 cuboctahedra, and faces with twelve NiBe4Ni8 cuboctahedra.},

  doi          = {10.17188/1680428},

  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/10.17188/1680428

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