Materials Data on AsRuSe by Materials Project

doi:10.17188/1686057

Title: Materials Data on AsRuSe by Materials Project

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Abstract

RuAsSe crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ru5+ is bonded to three equivalent As3- and three equivalent Se2- atoms to form distorted RuAs3Se3 octahedra that share corners with eight equivalent RuAs3Se3 octahedra, corners with three equivalent AsRu3Se tetrahedra, corners with three equivalent SeAsRu3 tetrahedra, and edges with two equivalent RuAs3Se3 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are one shorter (2.50 Å) and two longer (2.52 Å) Ru–As bond lengths. There are two shorter (2.45 Å) and one longer (2.46 Å) Ru–Se bond lengths. As3- is bonded to three equivalent Ru5+ and one Se2- atom to form distorted AsRu3Se tetrahedra that share corners with three equivalent RuAs3Se3 octahedra, corners with four equivalent AsRu3Se tetrahedra, corners with nine equivalent SeAsRu3 tetrahedra, and an edgeedge with one AsRu3Se tetrahedra. The corner-sharing octahedra tilt angles range from 67–73°. The As–Se bond length is 2.56 Å. Se2- is bonded to three equivalent Ru5+ and one As3- atom to form SeAsRu3 tetrahedra that share corners with three equivalent RuAs3Se3 octahedra, corners with four equivalent SeAsRu3 tetrahedra, corners with nine equivalent AsRu3Se tetrahedra, and an edgeedge with one SeAsRu3 tetrahedra. The corner-sharing octahedra tilt angles range from 75–80°.

Authors:: The Materials Project

Publication Date:: 2020-05-09

Other Number(s):: mp-1214794

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; AsRuSe; As-Ru-Se

OSTI Identifier:: 1686057

DOI:: https://doi.org/10.17188/1686057

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                    The Materials Project. Materials Data on AsRuSe by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1686057.

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                    The Materials Project. Materials Data on AsRuSe by Materials Project.  United States.  doi:https://doi.org/10.17188/1686057

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                    The Materials Project. 2020.  
"Materials Data on AsRuSe by Materials Project".  United States.  doi:https://doi.org/10.17188/1686057.  https://www.osti.gov/servlets/purl/1686057. Pub date:Sat May 09 00:00:00 EDT 2020

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@article{osti_1686057,

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

  author       = {The Materials Project},

  abstractNote = {RuAsSe crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ru5+ is bonded to three equivalent As3- and three equivalent Se2- atoms to form distorted RuAs3Se3 octahedra that share corners with eight equivalent RuAs3Se3 octahedra, corners with three equivalent AsRu3Se tetrahedra, corners with three equivalent SeAsRu3 tetrahedra, and edges with two equivalent RuAs3Se3 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are one shorter (2.50 Å) and two longer (2.52 Å) Ru–As bond lengths. There are two shorter (2.45 Å) and one longer (2.46 Å) Ru–Se bond lengths. As3- is bonded to three equivalent Ru5+ and one Se2- atom to form distorted AsRu3Se tetrahedra that share corners with three equivalent RuAs3Se3 octahedra, corners with four equivalent AsRu3Se tetrahedra, corners with nine equivalent SeAsRu3 tetrahedra, and an edgeedge with one AsRu3Se tetrahedra. The corner-sharing octahedra tilt angles range from 67–73°. The As–Se bond length is 2.56 Å. Se2- is bonded to three equivalent Ru5+ and one As3- atom to form SeAsRu3 tetrahedra that share corners with three equivalent RuAs3Se3 octahedra, corners with four equivalent SeAsRu3 tetrahedra, corners with nine equivalent AsRu3Se tetrahedra, and an edgeedge with one SeAsRu3 tetrahedra. The corner-sharing octahedra tilt angles range from 75–80°.},

  doi          = {10.17188/1686057},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1686057

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