Materials Data on Be8NbCr3 by Materials Project

doi:10.17188/1715073

Title: Materials Data on Be8NbCr3 by Materials Project

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Abstract

Be8NbCr3 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are four inequivalent Be sites. In the first Be site, Be is bonded to six Be, three equivalent Nb, and three equivalent Cr atoms to form BeBe6Nb3Cr3 cuboctahedra that share corners with twelve BeBe6Nb2Cr4 cuboctahedra, edges with six equivalent BeBe6Nb3Cr3 cuboctahedra, and faces with twenty BeBe6Cr6 cuboctahedra. There are three shorter (2.19 Å) and three longer (2.26 Å) Be–Be bond lengths. All Be–Nb bond lengths are 2.54 Å. All Be–Cr bond lengths are 2.55 Å. In the second Be site, Be is bonded to six Be and six Cr atoms to form BeBe6Cr6 cuboctahedra that share corners with twelve BeBe6Nb2Cr4 cuboctahedra, edges with six equivalent BeBe6Cr6 cuboctahedra, and faces with twenty BeBe6Nb3Cr3 cuboctahedra. All Be–Be bond lengths are 2.13 Å. There are three shorter (2.53 Å) and three longer (2.54 Å) Be–Cr bond lengths. In the third Be site, Be is bonded to six Be, two equivalent Nb, and four Cr atoms to form BeBe6Nb2Cr4 cuboctahedra that share corners with eighteen BeBe6Nb3Cr3 cuboctahedra, edges with six BeBe6Nb2Cr4 cuboctahedra, and faces with eighteen BeBe6Nb3Cr3 cuboctahedra. There are two shorter (2.12 Å) and two longer (2.21 Å) Be–Be bondmore »« less

Authors:: The Materials Project

Publication Date:: Sun Jan 13 00:00:00 EST 2019

Other Number(s):: mp-1227423

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; Be8NbCr3; Be-Cr-Nb

OSTI Identifier:: 1715073

DOI:: https://doi.org/10.17188/1715073

Citation Formats


                    The Materials Project. Materials Data on Be8NbCr3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1715073.

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                    The Materials Project. Materials Data on Be8NbCr3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1715073

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                    The Materials Project. 2019.  
"Materials Data on Be8NbCr3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1715073.  https://www.osti.gov/servlets/purl/1715073. Pub date:Sun Jan 13 00:00:00 EST 2019

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@article{osti_1715073,

  title        = {Materials Data on Be8NbCr3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Be8NbCr3 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are four inequivalent Be sites. In the first Be site, Be is bonded to six Be, three equivalent Nb, and three equivalent Cr atoms to form BeBe6Nb3Cr3 cuboctahedra that share corners with twelve BeBe6Nb2Cr4 cuboctahedra, edges with six equivalent BeBe6Nb3Cr3 cuboctahedra, and faces with twenty BeBe6Cr6 cuboctahedra. There are three shorter (2.19 Å) and three longer (2.26 Å) Be–Be bond lengths. All Be–Nb bond lengths are 2.54 Å. All Be–Cr bond lengths are 2.55 Å. In the second Be site, Be is bonded to six Be and six Cr atoms to form BeBe6Cr6 cuboctahedra that share corners with twelve BeBe6Nb2Cr4 cuboctahedra, edges with six equivalent BeBe6Cr6 cuboctahedra, and faces with twenty BeBe6Nb3Cr3 cuboctahedra. All Be–Be bond lengths are 2.13 Å. There are three shorter (2.53 Å) and three longer (2.54 Å) Be–Cr bond lengths. In the third Be site, Be is bonded to six Be, two equivalent Nb, and four Cr atoms to form BeBe6Nb2Cr4 cuboctahedra that share corners with eighteen BeBe6Nb3Cr3 cuboctahedra, edges with six BeBe6Nb2Cr4 cuboctahedra, and faces with eighteen BeBe6Nb3Cr3 cuboctahedra. There are two shorter (2.12 Å) and two longer (2.21 Å) Be–Be bond lengths. Both Be–Nb bond lengths are 2.57 Å. There are a spread of Be–Cr bond distances ranging from 2.50–2.68 Å. In the fourth Be site, Be is bonded to six Be, one Nb, and five Cr atoms to form BeBe6NbCr5 cuboctahedra that share corners with eighteen BeBe6Nb3Cr3 cuboctahedra, edges with six BeBe6Nb2Cr4 cuboctahedra, and faces with eighteen BeBe6Nb3Cr3 cuboctahedra. There are two shorter (2.12 Å) and two longer (2.20 Å) Be–Be bond lengths. The Be–Nb bond length is 2.58 Å. There are a spread of Be–Cr bond distances ranging from 2.46–2.51 Å. Nb is bonded in a 3-coordinate geometry to twelve Be and four Cr atoms. There are one shorter (2.68 Å) and three longer (2.69 Å) Nb–Cr bond lengths. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a 9-coordinate geometry to twelve Be, three equivalent Nb, and one Cr atom. The Cr–Cr bond length is 2.52 Å. In the second Cr site, Cr is bonded in a 12-coordinate geometry to twelve Be and four Cr atoms. All Cr–Cr bond lengths are 2.65 Å. In the third Cr site, Cr is bonded in a 12-coordinate geometry to twelve Be, one Nb, and three equivalent Cr atoms.},

  doi          = {10.17188/1715073},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun Jan 13 00:00:00 EST 2019},

  month        = {Sun Jan 13 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1715073

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