Materials Data on Nd(Al2Cr)4 by Materials Project

doi:10.17188/1651982

Title: Materials Data on Nd(Al2Cr)4 by Materials Project

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Abstract

Nd(CrAl2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to eight equivalent Cr and twelve Al atoms. All Nd–Cr bond lengths are 3.42 Å. There are four shorter (3.07 Å) and eight longer (3.25 Å) Nd–Al bond lengths. Cr is bonded to two equivalent Nd, two equivalent Cr, and eight Al atoms to form distorted CrNd2Al8Cr2 cuboctahedra that share corners with eight equivalent AlNd2Al6Cr4 cuboctahedra, corners with ten equivalent CrNd2Al8Cr2 cuboctahedra, edges with four equivalent CrNd2Al8Cr2 cuboctahedra, edges with four equivalent AlNd2Al6Cr4 cuboctahedra, faces with six equivalent CrNd2Al8Cr2 cuboctahedra, and faces with eight equivalent AlNd2Al6Cr4 cuboctahedra. Both Cr–Cr bond lengths are 2.53 Å. There are four shorter (2.59 Å) and four longer (2.71 Å) Cr–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Nd, four equivalent Cr, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.87 Å. In the second Al site, Al is bonded to two equivalent Nd, four equivalent Cr, and six Al atoms to form distorted AlNd2Al6Cr4 cuboctahedra that share corners with eight equivalent CrNd2Al8Cr2 cuboctahedra, cornersmore »« less

Publication Date:: 2018-07-17

Other Number(s):: mp-1104537

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; Al-Cr-Nd; crystal structure; Nd(Al2Cr)4

OSTI Identifier:: 1651982

DOI:: https://doi.org/10.17188/1651982

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                    Materials Data on Nd(Al2Cr)4 by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1651982.

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                    Materials Data on Nd(Al2Cr)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1651982

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                    2018.  
"Materials Data on Nd(Al2Cr)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1651982.  https://www.osti.gov/servlets/purl/1651982. Pub date:Tue Jul 17 20:00:00 EDT 2018

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@article{osti_1651982,

  title        = {Materials Data on Nd(Al2Cr)4 by Materials Project},

  
  abstractNote = {Nd(CrAl2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to eight equivalent Cr and twelve Al atoms. All Nd–Cr bond lengths are 3.42 Å. There are four shorter (3.07 Å) and eight longer (3.25 Å) Nd–Al bond lengths. Cr is bonded to two equivalent Nd, two equivalent Cr, and eight Al atoms to form distorted CrNd2Al8Cr2 cuboctahedra that share corners with eight equivalent AlNd2Al6Cr4 cuboctahedra, corners with ten equivalent CrNd2Al8Cr2 cuboctahedra, edges with four equivalent CrNd2Al8Cr2 cuboctahedra, edges with four equivalent AlNd2Al6Cr4 cuboctahedra, faces with six equivalent CrNd2Al8Cr2 cuboctahedra, and faces with eight equivalent AlNd2Al6Cr4 cuboctahedra. Both Cr–Cr bond lengths are 2.53 Å. There are four shorter (2.59 Å) and four longer (2.71 Å) Cr–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Nd, four equivalent Cr, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.87 Å. In the second Al site, Al is bonded to two equivalent Nd, four equivalent Cr, and six Al atoms to form distorted AlNd2Al6Cr4 cuboctahedra that share corners with eight equivalent CrNd2Al8Cr2 cuboctahedra, corners with ten equivalent AlNd2Al6Cr4 cuboctahedra, edges with three equivalent AlNd2Al6Cr4 cuboctahedra, edges with four equivalent CrNd2Al8Cr2 cuboctahedra, faces with seven equivalent AlNd2Al6Cr4 cuboctahedra, and faces with eight equivalent CrNd2Al8Cr2 cuboctahedra. Both Al–Al bond lengths are 2.88 Å.},

  doi          = {10.17188/1651982},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2018},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1651982

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