Materials Data on ZrAsRu by Materials Project

doi:10.17188/1307975

Title: Materials Data on ZrAsRu by Materials Project

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Abstract

ZrRuAs crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to six equivalent Ru and five As atoms. There are two shorter (2.99 Å) and four longer (3.12 Å) Zr–Ru bond lengths. There are one shorter (2.77 Å) and four longer (2.80 Å) Zr–As bond lengths. Ru is bonded to six equivalent Zr, two equivalent Ru, and four As atoms to form a mixture of distorted edge, face, and corner-sharing RuZr6As4Ru2 cuboctahedra. Both Ru–Ru bond lengths are 2.80 Å. There are two shorter (2.55 Å) and two longer (2.56 Å) Ru–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to three equivalent Zr and six equivalent Ru atoms. In the second As site, As is bonded in a 9-coordinate geometry to six equivalent Zr and three equivalent Ru atoms.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-8221

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; ZrAsRu; As-Ru-Zr

OSTI Identifier:: 1307975

DOI:: https://doi.org/10.17188/1307975

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                    The Materials Project. Materials Data on ZrAsRu by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1307975.

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                    The Materials Project. Materials Data on ZrAsRu by Materials Project.  United States.  doi:https://doi.org/10.17188/1307975

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                    The Materials Project. 2020.  
"Materials Data on ZrAsRu by Materials Project".  United States.  doi:https://doi.org/10.17188/1307975.  https://www.osti.gov/servlets/purl/1307975. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1307975,

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

  author       = {The Materials Project},

  abstractNote = {ZrRuAs crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to six equivalent Ru and five As atoms. There are two shorter (2.99 Å) and four longer (3.12 Å) Zr–Ru bond lengths. There are one shorter (2.77 Å) and four longer (2.80 Å) Zr–As bond lengths. Ru is bonded to six equivalent Zr, two equivalent Ru, and four As atoms to form a mixture of distorted edge, face, and corner-sharing RuZr6As4Ru2 cuboctahedra. Both Ru–Ru bond lengths are 2.80 Å. There are two shorter (2.55 Å) and two longer (2.56 Å) Ru–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to three equivalent Zr and six equivalent Ru atoms. In the second As site, As is bonded in a 9-coordinate geometry to six equivalent Zr and three equivalent Ru atoms.},

  doi          = {10.17188/1307975},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1307975

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