Materials Data on ThSiRh by Materials Project

doi:10.17188/1688938

Title: Materials Data on ThSiRh by Materials Project

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Abstract

ThRhSi is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Th is bonded to six equivalent Rh and six equivalent Si atoms to form a mixture of edge and face-sharing ThSi6Rh6 cuboctahedra. There are two shorter (3.13 Å) and four longer (3.21 Å) Th–Rh bond lengths. There are four shorter (3.16 Å) and two longer (3.23 Å) Th–Si bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 3-coordinate geometry to six equivalent Th and three equivalent Si atoms. There are two shorter (2.40 Å) and one longer (2.42 Å) Rh–Si bond lengths. In the second Rh site, Rh is bonded in a 3-coordinate geometry to six equivalent Th and three equivalent Si atoms. There are two shorter (3.13 Å) and four longer (3.21 Å) Rh–Th bond lengths. There are two shorter (2.40 Å) and one longer (2.42 Å) Rh–Si bond lengths. Si is bonded in a distorted trigonal planar geometry to six equivalent Th and three equivalent Rh atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-04

Other Number(s):: mp-1206329

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; ThSiRh; Rh-Si-Th

OSTI Identifier:: 1688938

DOI:: https://doi.org/10.17188/1688938

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                    The Materials Project. Materials Data on ThSiRh by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1688938.

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                    The Materials Project. Materials Data on ThSiRh by Materials Project.  United States.  doi:https://doi.org/10.17188/1688938

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                    The Materials Project. 2020.  
"Materials Data on ThSiRh by Materials Project".  United States.  doi:https://doi.org/10.17188/1688938.  https://www.osti.gov/servlets/purl/1688938. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1688938,

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

  author       = {The Materials Project},

  abstractNote = {ThRhSi is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Th is bonded to six equivalent Rh and six equivalent Si atoms to form a mixture of edge and face-sharing ThSi6Rh6 cuboctahedra. There are two shorter (3.13 Å) and four longer (3.21 Å) Th–Rh bond lengths. There are four shorter (3.16 Å) and two longer (3.23 Å) Th–Si bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 3-coordinate geometry to six equivalent Th and three equivalent Si atoms. There are two shorter (2.40 Å) and one longer (2.42 Å) Rh–Si bond lengths. In the second Rh site, Rh is bonded in a 3-coordinate geometry to six equivalent Th and three equivalent Si atoms. There are two shorter (3.13 Å) and four longer (3.21 Å) Rh–Th bond lengths. There are two shorter (2.40 Å) and one longer (2.42 Å) Rh–Si bond lengths. Si is bonded in a distorted trigonal planar geometry to six equivalent Th and three equivalent Rh atoms.},

  doi          = {10.17188/1688938},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1688938

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