Materials Data on Nd3Ni13B2 by Materials Project

doi:10.17188/1205069

Title: Materials Data on Nd3Ni13B2 by Materials Project

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Abstract

Nd3Ni13B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Nd–Ni bond distances ranging from 2.90–3.30 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Nd–Ni bond lengths are 2.90 Å. All Nd–B bond lengths are 2.90 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted L-shaped geometry to four Nd, two equivalent Ni, and two equivalent B atoms. Both Ni–Ni bond lengths are 2.50 Å. Both Ni–B bond lengths are 2.05 Å. In the second Ni site, Ni is bonded to four equivalent Nd and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiNd4Ni8 cuboctahedra. There are four shorter (2.45 Å) and four longer (2.51 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Nd and six Ni atoms. B is bonded in a 6-coordinate geometry to three equivalent Nd and six equivalentmore » Ni atoms.« less

Authors:: The Materials Project

Publication Date:: Tue Jul 18 00:00:00 EDT 2017

Other Number(s):: mp-3071

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; Nd3Ni13B2; B-Nd-Ni

OSTI Identifier:: 1205069

DOI:: https://doi.org/10.17188/1205069

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                    The Materials Project. Materials Data on Nd3Ni13B2 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1205069.

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                    The Materials Project. Materials Data on Nd3Ni13B2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1205069

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                    The Materials Project. 2017.  
"Materials Data on Nd3Ni13B2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1205069.  https://www.osti.gov/servlets/purl/1205069. Pub date:Tue Jul 18 00:00:00 EDT 2017

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@article{osti_1205069,

  title        = {Materials Data on Nd3Ni13B2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nd3Ni13B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Nd–Ni bond distances ranging from 2.90–3.30 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Nd–Ni bond lengths are 2.90 Å. All Nd–B bond lengths are 2.90 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted L-shaped geometry to four Nd, two equivalent Ni, and two equivalent B atoms. Both Ni–Ni bond lengths are 2.50 Å. Both Ni–B bond lengths are 2.05 Å. In the second Ni site, Ni is bonded to four equivalent Nd and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiNd4Ni8 cuboctahedra. There are four shorter (2.45 Å) and four longer (2.51 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Nd and six Ni atoms. B is bonded in a 6-coordinate geometry to three equivalent Nd and six equivalent Ni atoms.},

  doi          = {10.17188/1205069},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 18 00:00:00 EDT 2017},

  month        = {Tue Jul 18 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1205069

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