Materials Data on Th(Al2Cr)4 by Materials Project

doi:10.17188/1205636

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

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Abstract

ThCr4Al8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to eight equivalent Cr and twelve Al atoms. All Th–Cr bond lengths are 3.43 Å. There are four shorter (3.11 Å) and eight longer (3.22 Å) Th–Al bond lengths. Cr is bonded to two equivalent Th, two equivalent Cr, and eight Al atoms to form distorted CrTh2Al8Cr2 cuboctahedra that share corners with eight equivalent AlTh2Al6Cr4 cuboctahedra, corners with ten equivalent CrTh2Al8Cr2 cuboctahedra, edges with four equivalent CrTh2Al8Cr2 cuboctahedra, edges with four equivalent AlTh2Al6Cr4 cuboctahedra, faces with six equivalent CrTh2Al8Cr2 cuboctahedra, and faces with eight equivalent AlTh2Al6Cr4 cuboctahedra. Both Cr–Cr bond lengths are 2.51 Å. There are four shorter (2.59 Å) and four longer (2.72 Å) Cr–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Th, four equivalent Cr, and six Al atoms to form distorted AlTh2Al6Cr4 cuboctahedra that share corners with eight equivalent CrTh2Al8Cr2 cuboctahedra, corners with ten equivalent AlTh2Al6Cr4 cuboctahedra, edges with three equivalent AlTh2Al6Cr4 cuboctahedra, edges with four equivalent CrTh2Al8Cr2 cuboctahedra, faces with seven equivalent AlTh2Al6Cr4 cuboctahedra, and faces with eight equivalent CrTh2Al8Cr2 cuboctahedra. There are two shortermore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-31411

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; Th(Al2Cr)4; Al-Cr-Th

OSTI Identifier:: 1205636

DOI:: https://doi.org/10.17188/1205636

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                    The Materials Project. Materials Data on Th(Al2Cr)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1205636.

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                    The Materials Project. Materials Data on Th(Al2Cr)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1205636

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                    The Materials Project. 2020.  
"Materials Data on Th(Al2Cr)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1205636.  https://www.osti.gov/servlets/purl/1205636. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1205636,

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

  author       = {The Materials Project},

  abstractNote = {ThCr4Al8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to eight equivalent Cr and twelve Al atoms. All Th–Cr bond lengths are 3.43 Å. There are four shorter (3.11 Å) and eight longer (3.22 Å) Th–Al bond lengths. Cr is bonded to two equivalent Th, two equivalent Cr, and eight Al atoms to form distorted CrTh2Al8Cr2 cuboctahedra that share corners with eight equivalent AlTh2Al6Cr4 cuboctahedra, corners with ten equivalent CrTh2Al8Cr2 cuboctahedra, edges with four equivalent CrTh2Al8Cr2 cuboctahedra, edges with four equivalent AlTh2Al6Cr4 cuboctahedra, faces with six equivalent CrTh2Al8Cr2 cuboctahedra, and faces with eight equivalent AlTh2Al6Cr4 cuboctahedra. Both Cr–Cr bond lengths are 2.51 Å. There are four shorter (2.59 Å) and four longer (2.72 Å) Cr–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Th, four equivalent Cr, and six Al atoms to form distorted AlTh2Al6Cr4 cuboctahedra that share corners with eight equivalent CrTh2Al8Cr2 cuboctahedra, corners with ten equivalent AlTh2Al6Cr4 cuboctahedra, edges with three equivalent AlTh2Al6Cr4 cuboctahedra, edges with four equivalent CrTh2Al8Cr2 cuboctahedra, faces with seven equivalent AlTh2Al6Cr4 cuboctahedra, and faces with eight equivalent CrTh2Al8Cr2 cuboctahedra. There are two shorter (2.74 Å) and four longer (2.86 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to one Th, four equivalent Cr, and five Al atoms. The Al–Al bond length is 2.80 Å.},

  doi          = {10.17188/1205636},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1205636

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