Materials Data on ThSc3 by Materials Project

doi:10.17188/1663805

Title: Materials Data on ThSc3 by Materials Project

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Abstract

ThSc3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded to twelve Sc atoms to form ThSc12 cuboctahedra that share corners with four equivalent ThSc12 cuboctahedra, corners with eight equivalent ScTh4Sc8 cuboctahedra, edges with eight equivalent ThSc12 cuboctahedra, edges with sixteen equivalent ScTh4Sc8 cuboctahedra, faces with four equivalent ThSc12 cuboctahedra, and faces with fourteen ScTh4Sc8 cuboctahedra. There are eight shorter (3.33 Å) and four longer (3.42 Å) Th–Sc bond lengths. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded to four equivalent Th and eight Sc atoms to form ScTh4Sc8 cuboctahedra that share corners with twelve equivalent ScTh4Sc8 cuboctahedra, edges with eight equivalent ThSc12 cuboctahedra, edges with sixteen ScTh4Sc8 cuboctahedra, faces with four equivalent ThSc12 cuboctahedra, and faces with fourteen ScTh4Sc8 cuboctahedra. There are four shorter (3.33 Å) and four longer (3.42 Å) Sc–Sc bond lengths. In the second Sc site, Sc is bonded to four equivalent Th and eight equivalent Sc atoms to form ScTh4Sc8 cuboctahedra that share corners with four equivalent ScTh4Sc8 cuboctahedra, corners with eight equivalent ThSc12 cuboctahedra, edges with twenty-four ScTh4Sc8 cuboctahedra, faces with six equivalent ThSc12 cuboctahedra, and faces withmore » twelve ScTh4Sc8 cuboctahedra.« less

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-1187457

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; ThSc3; Sc-Th

OSTI Identifier:: 1663805

DOI:: https://doi.org/10.17188/1663805

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                    The Materials Project. Materials Data on ThSc3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1663805.

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                    The Materials Project. Materials Data on ThSc3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1663805

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                    The Materials Project. 2020.  
"Materials Data on ThSc3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1663805.  https://www.osti.gov/servlets/purl/1663805. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1663805,

  title        = {Materials Data on ThSc3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ThSc3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded to twelve Sc atoms to form ThSc12 cuboctahedra that share corners with four equivalent ThSc12 cuboctahedra, corners with eight equivalent ScTh4Sc8 cuboctahedra, edges with eight equivalent ThSc12 cuboctahedra, edges with sixteen equivalent ScTh4Sc8 cuboctahedra, faces with four equivalent ThSc12 cuboctahedra, and faces with fourteen ScTh4Sc8 cuboctahedra. There are eight shorter (3.33 Å) and four longer (3.42 Å) Th–Sc bond lengths. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded to four equivalent Th and eight Sc atoms to form ScTh4Sc8 cuboctahedra that share corners with twelve equivalent ScTh4Sc8 cuboctahedra, edges with eight equivalent ThSc12 cuboctahedra, edges with sixteen ScTh4Sc8 cuboctahedra, faces with four equivalent ThSc12 cuboctahedra, and faces with fourteen ScTh4Sc8 cuboctahedra. There are four shorter (3.33 Å) and four longer (3.42 Å) Sc–Sc bond lengths. In the second Sc site, Sc is bonded to four equivalent Th and eight equivalent Sc atoms to form ScTh4Sc8 cuboctahedra that share corners with four equivalent ScTh4Sc8 cuboctahedra, corners with eight equivalent ThSc12 cuboctahedra, edges with twenty-four ScTh4Sc8 cuboctahedra, faces with six equivalent ThSc12 cuboctahedra, and faces with twelve ScTh4Sc8 cuboctahedra.},

  doi          = {10.17188/1663805},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1663805

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