Materials Data on YRh3 by Materials Project

doi:10.17188/1707062

Title: Materials Data on YRh3 by Materials Project

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Abstract

Rh3Y crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to twelve Rh atoms. There are a spread of Y–Rh bond distances ranging from 3.02–3.32 Å. In the second Y site, Y is bonded in a distorted hexagonal planar geometry to eighteen Rh atoms. There are six shorter (3.04 Å) and twelve longer (3.42 Å) Y–Rh bond lengths. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded to five Y and seven Rh atoms to form a mixture of distorted face, edge, and corner-sharing RhY5Rh7 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.63–2.69 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to three equivalent Y and nine Rh atoms. All Rh–Rh bond lengths are 3.04 Å. In the third Rh site, Rh is bonded in a 12-coordinate geometry to three equivalent Y and nine Rh atoms. In the fourth Rh site, Rh is bonded to six equivalent Y and six equivalent Rh atoms to form RhY6Rh6 cuboctahedra that share corners with twelve equivalent RhY5Rh7 cuboctahedra, edgesmore »« less

Publication Date:: 2020-05-02

Other Number(s):: mp-1191413

DOE Contract Number:: AC02-05CH11231;

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; crystal structure; Rh-Y; YRh3

OSTI Identifier:: 1707062

DOI:: https://doi.org/10.17188/1707062

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                    Materials Data on YRh3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1707062.

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                    Materials Data on YRh3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1707062

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                    2020.  
"Materials Data on YRh3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1707062.  https://www.osti.gov/servlets/purl/1707062. Pub date:Sat May 02 20:00:00 EDT 2020

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@article{osti_1707062,

  title        = {Materials Data on YRh3 by Materials Project},

  
  abstractNote = {Rh3Y crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to twelve Rh atoms. There are a spread of Y–Rh bond distances ranging from 3.02–3.32 Å. In the second Y site, Y is bonded in a distorted hexagonal planar geometry to eighteen Rh atoms. There are six shorter (3.04 Å) and twelve longer (3.42 Å) Y–Rh bond lengths. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded to five Y and seven Rh atoms to form a mixture of distorted face, edge, and corner-sharing RhY5Rh7 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.63–2.69 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to three equivalent Y and nine Rh atoms. All Rh–Rh bond lengths are 3.04 Å. In the third Rh site, Rh is bonded in a 12-coordinate geometry to three equivalent Y and nine Rh atoms. In the fourth Rh site, Rh is bonded to six equivalent Y and six equivalent Rh atoms to form RhY6Rh6 cuboctahedra that share corners with twelve equivalent RhY5Rh7 cuboctahedra, edges with six equivalent RhY6Rh6 cuboctahedra, and faces with eighteen equivalent RhY5Rh7 cuboctahedra.},

  doi          = {10.17188/1707062},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1707062

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