Materials Data on YSiRh2 by Materials Project

doi:10.17188/1202471

Title: Materials Data on YSiRh2 by Materials Project

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Abstract

YRh2Si 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 9-coordinate geometry to one Y and nine equivalent Rh atoms. The Y–Y bond length is 3.23 Å. There are three shorter (3.01 Å) and six longer (3.12 Å) Y–Rh bond lengths. In the second Y site, Y is bonded in a 6-coordinate geometry to two equivalent Y, twelve equivalent Rh, and six Si atoms. All Y–Rh bond lengths are 3.32 Å. All Y–Si bond lengths are 3.21 Å. Rh is bonded in a 12-coordinate geometry to five Y, four equivalent Rh, and three Si atoms. All Rh–Rh bond lengths are 2.78 Å. There are two shorter (2.42 Å) and one longer (2.55 Å) Rh–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Rh atoms. In the second Si site, Si is bonded in a distorted cuboctahedral geometry to six equivalent Rh atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Rh atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-28352

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; YSiRh2; Rh-Si-Y

OSTI Identifier:: 1202471

DOI:: https://doi.org/10.17188/1202471

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                    The Materials Project. Materials Data on YSiRh2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202471.

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                    The Materials Project. Materials Data on YSiRh2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202471

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                    The Materials Project. 2020.  
"Materials Data on YSiRh2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202471.  https://www.osti.gov/servlets/purl/1202471. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1202471,

  title        = {Materials Data on YSiRh2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {YRh2Si 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 9-coordinate geometry to one Y and nine equivalent Rh atoms. The Y–Y bond length is 3.23 Å. There are three shorter (3.01 Å) and six longer (3.12 Å) Y–Rh bond lengths. In the second Y site, Y is bonded in a 6-coordinate geometry to two equivalent Y, twelve equivalent Rh, and six Si atoms. All Y–Rh bond lengths are 3.32 Å. All Y–Si bond lengths are 3.21 Å. Rh is bonded in a 12-coordinate geometry to five Y, four equivalent Rh, and three Si atoms. All Rh–Rh bond lengths are 2.78 Å. There are two shorter (2.42 Å) and one longer (2.55 Å) Rh–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Rh atoms. In the second Si site, Si is bonded in a distorted cuboctahedral geometry to six equivalent Rh atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Rh atoms.},

  doi          = {10.17188/1202471},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1202471

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