Materials Data on Nd2(ReB2)3 by Materials Project

doi:10.17188/1651900

Title: Materials Data on Nd2(ReB2)3 by Materials Project

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Abstract

Nd2Re3B6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Nd3+ is bonded in a 10-coordinate geometry to ten B3- atoms. There are a spread of Nd–B bond distances ranging from 2.75–3.19 Å. There are two inequivalent Re4+ sites. In the first Re4+ site, Re4+ is bonded in a 8-coordinate geometry to eight B3- atoms. There are a spread of Re–B bond distances ranging from 2.26–2.41 Å. In the second Re4+ site, Re4+ is bonded in a 6-coordinate geometry to six B3- atoms. There are a spread of Re–B bond distances ranging from 2.13–2.31 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 8-coordinate geometry to three equivalent Nd3+, four Re4+, and one B3- atom. The B–B bond length is 1.83 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to four equivalent Nd3+, three Re4+, and two B3- atoms. There is one shorter (1.84 Å) and one longer (1.87 Å) B–B bond length. In the third B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent Nd3+, three Re4+, and three B3- atoms. The B–B bond length is 1.81 Å.

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1190986

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; Nd2(ReB2)3; B-Nd-Re

OSTI Identifier:: 1651900

DOI:: https://doi.org/10.17188/1651900

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                    The Materials Project. Materials Data on Nd2(ReB2)3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1651900.

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                    The Materials Project. Materials Data on Nd2(ReB2)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1651900

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                    The Materials Project. 2019.  
"Materials Data on Nd2(ReB2)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1651900.  https://www.osti.gov/servlets/purl/1651900. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1651900,

  title        = {Materials Data on Nd2(ReB2)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nd2Re3B6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Nd3+ is bonded in a 10-coordinate geometry to ten B3- atoms. There are a spread of Nd–B bond distances ranging from 2.75–3.19 Å. There are two inequivalent Re4+ sites. In the first Re4+ site, Re4+ is bonded in a 8-coordinate geometry to eight B3- atoms. There are a spread of Re–B bond distances ranging from 2.26–2.41 Å. In the second Re4+ site, Re4+ is bonded in a 6-coordinate geometry to six B3- atoms. There are a spread of Re–B bond distances ranging from 2.13–2.31 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 8-coordinate geometry to three equivalent Nd3+, four Re4+, and one B3- atom. The B–B bond length is 1.83 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to four equivalent Nd3+, three Re4+, and two B3- atoms. There is one shorter (1.84 Å) and one longer (1.87 Å) B–B bond length. In the third B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent Nd3+, three Re4+, and three B3- atoms. The B–B bond length is 1.81 Å.},

  doi          = {10.17188/1651900},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1651900

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