Materials Data on Mg6NbB by Materials Project

doi:10.17188/1654912

Title: Materials Data on Mg6NbB by Materials Project

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Abstract

Mg6NbB crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to eight Mg, two equivalent Nb, and one B atom. There are a spread of Mg–Mg bond distances ranging from 2.81–3.07 Å. There are one shorter (3.10 Å) and one longer (3.14 Å) Mg–Nb bond lengths. The Mg–B bond length is 2.96 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Nb, and two equivalent B atoms. There are a spread of Mg–Mg bond distances ranging from 2.79–3.35 Å. Both Mg–Nb bond lengths are 2.97 Å. Both Mg–B bond lengths are 2.91 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form distorted MgMg10Nb2 cuboctahedra that share corners with six equivalent MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg10B2 cuboctahedra, faces with two equivalent MgMg10Nb2 cuboctahedra, and faces with two equivalent NbMg10B2 cuboctahedra. Both Mg–Mg bond lengths are 2.82 Å. Both Mg–Nb bond lengths are 2.89 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to ten Mg andmore »« less

Authors:: The Materials Project

Publication Date:: 2017-04-01

Other Number(s):: mp-1016585

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; Mg6NbB; B-Mg-Nb

OSTI Identifier:: 1654912

DOI:: https://doi.org/10.17188/1654912

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                    The Materials Project. Materials Data on Mg6NbB by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1654912.

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                    The Materials Project. Materials Data on Mg6NbB by Materials Project.  United States.  doi:https://doi.org/10.17188/1654912

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                    The Materials Project. 2017.  
"Materials Data on Mg6NbB by Materials Project".  United States.  doi:https://doi.org/10.17188/1654912.  https://www.osti.gov/servlets/purl/1654912. Pub date:Sat Apr 01 00:00:00 EDT 2017

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@article{osti_1654912,

  title        = {Materials Data on Mg6NbB by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg6NbB crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to eight Mg, two equivalent Nb, and one B atom. There are a spread of Mg–Mg bond distances ranging from 2.81–3.07 Å. There are one shorter (3.10 Å) and one longer (3.14 Å) Mg–Nb bond lengths. The Mg–B bond length is 2.96 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Nb, and two equivalent B atoms. There are a spread of Mg–Mg bond distances ranging from 2.79–3.35 Å. Both Mg–Nb bond lengths are 2.97 Å. Both Mg–B bond lengths are 2.91 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form distorted MgMg10Nb2 cuboctahedra that share corners with six equivalent MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg10B2 cuboctahedra, faces with two equivalent MgMg10Nb2 cuboctahedra, and faces with two equivalent NbMg10B2 cuboctahedra. Both Mg–Mg bond lengths are 2.82 Å. Both Mg–Nb bond lengths are 2.89 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to ten Mg and two equivalent B atoms. Both Mg–B bond lengths are 2.87 Å. Nb is bonded to ten Mg and two equivalent B atoms to form NbMg10B2 cuboctahedra that share corners with six equivalent NbMg10B2 cuboctahedra, edges with four equivalent MgMg10Nb2 cuboctahedra, faces with two equivalent MgMg10Nb2 cuboctahedra, and faces with two equivalent NbMg10B2 cuboctahedra. Both Nb–B bond lengths are 2.82 Å. B is bonded in a 10-coordinate geometry to eight Mg and two equivalent Nb atoms.},

  doi          = {10.17188/1654912},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1654912

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