Materials Data on Tb(Al2Cr)4 by Materials Project

doi:10.17188/1718828

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

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Abstract

Tb(CrAl2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to eight equivalent Cr and twelve Al atoms. All Tb–Cr bond lengths are 3.40 Å. There are four shorter (3.00 Å) and eight longer (3.22 Å) Tb–Al bond lengths. Cr is bonded to two equivalent Tb, two equivalent Cr, and eight Al atoms to form distorted CrTb2Al8Cr2 cuboctahedra that share corners with eight equivalent AlTb2Al6Cr4 cuboctahedra, corners with ten equivalent CrTb2Al8Cr2 cuboctahedra, edges with four equivalent CrTb2Al8Cr2 cuboctahedra, edges with four equivalent AlTb2Al6Cr4 cuboctahedra, faces with six equivalent CrTb2Al8Cr2 cuboctahedra, and faces with eight equivalent AlTb2Al6Cr4 cuboctahedra. Both Cr–Cr bond lengths are 2.53 Å. There are four shorter (2.57 Å) and four longer (2.68 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 Tb, four equivalent Cr, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.92 Å. In the second Al site, Al is bonded to two equivalent Tb, four equivalent Cr, and six Al atoms to form distorted AlTb2Al6Cr4 cuboctahedra that share corners with eight equivalent CrTb2Al8Cr2 cuboctahedra, cornersmore »« less

Publication Date:: 2018-07-18

Other Number(s):: mp-1104540

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-Tb; Tb(Al2Cr)4; crystal structure

OSTI Identifier:: 1718828

DOI:: https://doi.org/10.17188/1718828

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                    Materials Data on Tb(Al2Cr)4 by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1718828.

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                    Materials Data on Tb(Al2Cr)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1718828

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                    2018.  
"Materials Data on Tb(Al2Cr)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1718828.  https://www.osti.gov/servlets/purl/1718828. Pub date:Wed Jul 18 00:00:00 EDT 2018

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@article{osti_1718828,

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

  
  abstractNote = {Tb(CrAl2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to eight equivalent Cr and twelve Al atoms. All Tb–Cr bond lengths are 3.40 Å. There are four shorter (3.00 Å) and eight longer (3.22 Å) Tb–Al bond lengths. Cr is bonded to two equivalent Tb, two equivalent Cr, and eight Al atoms to form distorted CrTb2Al8Cr2 cuboctahedra that share corners with eight equivalent AlTb2Al6Cr4 cuboctahedra, corners with ten equivalent CrTb2Al8Cr2 cuboctahedra, edges with four equivalent CrTb2Al8Cr2 cuboctahedra, edges with four equivalent AlTb2Al6Cr4 cuboctahedra, faces with six equivalent CrTb2Al8Cr2 cuboctahedra, and faces with eight equivalent AlTb2Al6Cr4 cuboctahedra. Both Cr–Cr bond lengths are 2.53 Å. There are four shorter (2.57 Å) and four longer (2.68 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 Tb, four equivalent Cr, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.92 Å. In the second Al site, Al is bonded to two equivalent Tb, four equivalent Cr, and six Al atoms to form distorted AlTb2Al6Cr4 cuboctahedra that share corners with eight equivalent CrTb2Al8Cr2 cuboctahedra, corners with ten equivalent AlTb2Al6Cr4 cuboctahedra, edges with three equivalent AlTb2Al6Cr4 cuboctahedra, edges with four equivalent CrTb2Al8Cr2 cuboctahedra, faces with seven equivalent AlTb2Al6Cr4 cuboctahedra, and faces with eight equivalent CrTb2Al8Cr2 cuboctahedra. Both Al–Al bond lengths are 2.82 Å.},

  doi          = {10.17188/1718828},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2018},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1718828

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