Materials Data on Sc2Al3Ru by Materials Project

doi:10.17188/1187455

Title: Materials Data on Sc2Al3Ru by Materials Project

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Abstract

Sc2RuAl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Sc, three equivalent Ru, and nine equivalent Al atoms. There are three shorter (3.20 Å) and one longer (3.33 Å) Sc–Sc bond lengths. All Sc–Ru bond lengths are 3.10 Å. There are three shorter (3.03 Å) and six longer (3.13 Å) Sc–Al bond lengths. Ru is bonded to six equivalent Sc and six equivalent Al atoms to form RuSc6Al6 cuboctahedra that share corners with twelve equivalent AlSc6Al4Ru2 cuboctahedra, edges with six equivalent RuSc6Al6 cuboctahedra, faces with two equivalent RuSc6Al6 cuboctahedra, and faces with eighteen equivalent AlSc6Al4Ru2 cuboctahedra. All Ru–Al bond lengths are 2.62 Å. Al is bonded to six equivalent Sc, two equivalent Ru, and four equivalent Al atoms to form distorted AlSc6Al4Ru2 cuboctahedra that share corners with four equivalent RuSc6Al6 cuboctahedra, corners with fourteen equivalent AlSc6Al4Ru2 cuboctahedra, edges with six equivalent AlSc6Al4Ru2 cuboctahedra, faces with six equivalent RuSc6Al6 cuboctahedra, and faces with twelve equivalent AlSc6Al4Ru2 cuboctahedra. There are two shorter (2.63 Å) and two longer (2.68 Å) Al–Al bond lengths.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-10911

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; Sc2Al3Ru; Al-Ru-Sc

OSTI Identifier:: 1187455

DOI:: https://doi.org/10.17188/1187455

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                    The Materials Project. Materials Data on Sc2Al3Ru by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1187455.

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                    The Materials Project. Materials Data on Sc2Al3Ru by Materials Project.  United States.  doi:https://doi.org/10.17188/1187455

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                    The Materials Project. 2020.  
"Materials Data on Sc2Al3Ru by Materials Project".  United States.  doi:https://doi.org/10.17188/1187455.  https://www.osti.gov/servlets/purl/1187455. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1187455,

  title        = {Materials Data on Sc2Al3Ru by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sc2RuAl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Sc, three equivalent Ru, and nine equivalent Al atoms. There are three shorter (3.20 Å) and one longer (3.33 Å) Sc–Sc bond lengths. All Sc–Ru bond lengths are 3.10 Å. There are three shorter (3.03 Å) and six longer (3.13 Å) Sc–Al bond lengths. Ru is bonded to six equivalent Sc and six equivalent Al atoms to form RuSc6Al6 cuboctahedra that share corners with twelve equivalent AlSc6Al4Ru2 cuboctahedra, edges with six equivalent RuSc6Al6 cuboctahedra, faces with two equivalent RuSc6Al6 cuboctahedra, and faces with eighteen equivalent AlSc6Al4Ru2 cuboctahedra. All Ru–Al bond lengths are 2.62 Å. Al is bonded to six equivalent Sc, two equivalent Ru, and four equivalent Al atoms to form distorted AlSc6Al4Ru2 cuboctahedra that share corners with four equivalent RuSc6Al6 cuboctahedra, corners with fourteen equivalent AlSc6Al4Ru2 cuboctahedra, edges with six equivalent AlSc6Al4Ru2 cuboctahedra, faces with six equivalent RuSc6Al6 cuboctahedra, and faces with twelve equivalent AlSc6Al4Ru2 cuboctahedra. There are two shorter (2.63 Å) and two longer (2.68 Å) Al–Al bond lengths.},

  doi          = {10.17188/1187455},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1187455

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