Materials Data on ScRu3 by Materials Project

doi:10.17188/1313994

Title: Materials Data on ScRu3 by Materials Project

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Abstract

ScRu3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sc is bonded to twelve Ru atoms to form ScRu12 cuboctahedra that share corners with four equivalent ScRu12 cuboctahedra, edges with eight equivalent ScRu12 cuboctahedra, edges with sixteen equivalent RuSc4Ru8 cuboctahedra, faces with four equivalent ScRu12 cuboctahedra, and faces with eight equivalent RuSc4Ru8 cuboctahedra. There are four shorter (2.76 Å) and eight longer (2.80 Å) Sc–Ru bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to four equivalent Sc and eight Ru atoms to form distorted RuSc4Ru8 cuboctahedra that share corners with twelve equivalent RuSc4Ru8 cuboctahedra, edges with eight equivalent ScRu12 cuboctahedra, edges with eight equivalent RuSc4Ru8 cuboctahedra, faces with four equivalent ScRu12 cuboctahedra, and faces with ten equivalent RuSc4Ru8 cuboctahedra. There are four shorter (2.76 Å) and four longer (2.80 Å) Ru–Ru bond lengths. In the second Ru site, Ru is bonded in a distorted square co-planar geometry to four equivalent Sc and eight equivalent Ru atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-20

Other Number(s):: mp-973022

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; ScRu3; Ru-Sc

OSTI Identifier:: 1313994

DOI:: https://doi.org/10.17188/1313994

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                    The Materials Project. Materials Data on ScRu3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1313994.

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                    The Materials Project. Materials Data on ScRu3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1313994

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                    The Materials Project. 2020.  
"Materials Data on ScRu3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1313994.  https://www.osti.gov/servlets/purl/1313994. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1313994,

  title        = {Materials Data on ScRu3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ScRu3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sc is bonded to twelve Ru atoms to form ScRu12 cuboctahedra that share corners with four equivalent ScRu12 cuboctahedra, edges with eight equivalent ScRu12 cuboctahedra, edges with sixteen equivalent RuSc4Ru8 cuboctahedra, faces with four equivalent ScRu12 cuboctahedra, and faces with eight equivalent RuSc4Ru8 cuboctahedra. There are four shorter (2.76 Å) and eight longer (2.80 Å) Sc–Ru bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to four equivalent Sc and eight Ru atoms to form distorted RuSc4Ru8 cuboctahedra that share corners with twelve equivalent RuSc4Ru8 cuboctahedra, edges with eight equivalent ScRu12 cuboctahedra, edges with eight equivalent RuSc4Ru8 cuboctahedra, faces with four equivalent ScRu12 cuboctahedra, and faces with ten equivalent RuSc4Ru8 cuboctahedra. There are four shorter (2.76 Å) and four longer (2.80 Å) Ru–Ru bond lengths. In the second Ru site, Ru is bonded in a distorted square co-planar geometry to four equivalent Sc and eight equivalent Ru atoms.},

  doi          = {10.17188/1313994},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1313994

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