Materials Data on Pr(Cd10Ni)2 by Materials Project

doi:10.17188/1740128

Title: Materials Data on Pr(Cd10Ni)2 by Materials Project

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Abstract

Pr(NiCd10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pr is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.42 Å) and twelve longer (3.48 Å) Pr–Cd bond lengths. Ni is bonded to twelve Cd atoms to form NiCd12 cuboctahedra that share corners with six equivalent NiCd12 cuboctahedra, edges with eighteen equivalent CdPrCd10Ni cuboctahedra, and faces with six equivalent CdPrCd10Ni cuboctahedra. There are six shorter (2.80 Å) and six longer (3.07 Å) Ni–Cd bond lengths. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 2-coordinate geometry to two equivalent Ni and ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.97–3.12 Å. In the second Cd site, Cd is bonded to one Pr, one Ni, and ten Cd atoms to form distorted CdPrCd10Ni cuboctahedra that share corners with fifteen equivalent CdPrCd10Ni cuboctahedra, edges with two equivalent CdPrCd10Ni cuboctahedra, edges with three equivalent NiCd12 cuboctahedra, a faceface with one NiCd12 cuboctahedra, and faces with fifteen equivalent CdPrCd10Ni cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.92–3.37 Å. In the third Cd site, Cd is bonded in a distorted linearmore »« less

Publication Date:: 2020-05-03

Other Number(s):: mp-1199068

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Cd-Ni-Pr; Pr(Cd10Ni)2; crystal structure

OSTI Identifier:: 1740128

DOI:: https://doi.org/10.17188/1740128

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                    Materials Data on Pr(Cd10Ni)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1740128.

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                    Materials Data on Pr(Cd10Ni)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1740128

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                    2020.  
"Materials Data on Pr(Cd10Ni)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1740128.  https://www.osti.gov/servlets/purl/1740128. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1740128,

  title        = {Materials Data on Pr(Cd10Ni)2 by Materials Project},

  
  abstractNote = {Pr(NiCd10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pr is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.42 Å) and twelve longer (3.48 Å) Pr–Cd bond lengths. Ni is bonded to twelve Cd atoms to form NiCd12 cuboctahedra that share corners with six equivalent NiCd12 cuboctahedra, edges with eighteen equivalent CdPrCd10Ni cuboctahedra, and faces with six equivalent CdPrCd10Ni cuboctahedra. There are six shorter (2.80 Å) and six longer (3.07 Å) Ni–Cd bond lengths. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 2-coordinate geometry to two equivalent Ni and ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.97–3.12 Å. In the second Cd site, Cd is bonded to one Pr, one Ni, and ten Cd atoms to form distorted CdPrCd10Ni cuboctahedra that share corners with fifteen equivalent CdPrCd10Ni cuboctahedra, edges with two equivalent CdPrCd10Ni cuboctahedra, edges with three equivalent NiCd12 cuboctahedra, a faceface with one NiCd12 cuboctahedra, and faces with fifteen equivalent CdPrCd10Ni cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.92–3.37 Å. In the third Cd site, Cd is bonded in a distorted linear geometry to two equivalent Pr and twelve equivalent Cd atoms.},

  doi          = {10.17188/1740128},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1740128

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