Materials Data on Nd2Ni5B4 by Materials Project

doi:10.17188/1205359

Title: Materials Data on Nd2Ni5B4 by Materials Project

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Abstract

Nd2Ni5B4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd3+ is bonded in a 1-coordinate geometry to five B3- atoms. There are a spread of Nd–B bond distances ranging from 2.87–2.94 Å. There are two inequivalent Ni+1.20+ sites. In the first Ni+1.20+ site, Ni+1.20+ is bonded in a rectangular see-saw-like geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.03–2.20 Å. In the second Ni+1.20+ site, Ni+1.20+ is bonded in a linear geometry to two equivalent B3- atoms. Both Ni–B bond lengths are 2.05 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent Nd3+, four equivalent Ni+1.20+, and two B3- atoms. There is one shorter (1.68 Å) and one longer (1.75 Å) B–B bond length. In the second B3- site, B3- is bonded in a 6-coordinate geometry to two equivalent Nd3+, five Ni+1.20+, and one B3- atom.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-31029

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; Nd2Ni5B4; B-Nd-Ni

OSTI Identifier:: 1205359

DOI:: https://doi.org/10.17188/1205359

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                    The Materials Project. Materials Data on Nd2Ni5B4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1205359.

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                    The Materials Project. Materials Data on Nd2Ni5B4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1205359

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                    The Materials Project. 2020.  
"Materials Data on Nd2Ni5B4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1205359.  https://www.osti.gov/servlets/purl/1205359. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1205359,

  title        = {Materials Data on Nd2Ni5B4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nd2Ni5B4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd3+ is bonded in a 1-coordinate geometry to five B3- atoms. There are a spread of Nd–B bond distances ranging from 2.87–2.94 Å. There are two inequivalent Ni+1.20+ sites. In the first Ni+1.20+ site, Ni+1.20+ is bonded in a rectangular see-saw-like geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.03–2.20 Å. In the second Ni+1.20+ site, Ni+1.20+ is bonded in a linear geometry to two equivalent B3- atoms. Both Ni–B bond lengths are 2.05 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent Nd3+, four equivalent Ni+1.20+, and two B3- atoms. There is one shorter (1.68 Å) and one longer (1.75 Å) B–B bond length. In the second B3- site, B3- is bonded in a 6-coordinate geometry to two equivalent Nd3+, five Ni+1.20+, and one B3- atom.},

  doi          = {10.17188/1205359},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1205359

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