Materials Data on Pr23Cd4Ru7 by Materials Project

doi:10.17188/1674686

Title: Materials Data on Pr23Cd4Ru7 by Materials Project

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Abstract

Pr23Ru7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent Pr sites. In the first Pr site, Pr is bonded in a 2-coordinate geometry to four Ru and one Cd atom. There are two shorter (2.92 Å) and two longer (3.64 Å) Pr–Ru bond lengths. The Pr–Cd bond length is 3.41 Å. In the second Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Ru atoms. All Pr–Ru bond lengths are 2.98 Å. In the third Pr site, Pr is bonded in a 3-coordinate geometry to three Ru and three Cd atoms. There are two shorter (2.92 Å) and one longer (2.96 Å) Pr–Ru bond lengths. There are two shorter (3.59 Å) and one longer (3.64 Å) Pr–Cd bond lengths. In the fourth Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Ru and three equivalent Cd atoms. All Pr–Ru bond lengths are 2.90 Å. All Pr–Cd bond lengths are 3.59 Å. In the fifth Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two equivalent Ru and two Cd atoms. Both Pr–Ru bond lengths are 2.84 Å. There are one shorter (3.67 Å)more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1197990

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; Pr23Cd4Ru7; Cd-Pr-Ru

OSTI Identifier:: 1674686

DOI:: https://doi.org/10.17188/1674686

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                    The Materials Project. Materials Data on Pr23Cd4Ru7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1674686.

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                    The Materials Project. Materials Data on Pr23Cd4Ru7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1674686

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                    The Materials Project. 2020.  
"Materials Data on Pr23Cd4Ru7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1674686.  https://www.osti.gov/servlets/purl/1674686. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1674686,

  title        = {Materials Data on Pr23Cd4Ru7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pr23Ru7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent Pr sites. In the first Pr site, Pr is bonded in a 2-coordinate geometry to four Ru and one Cd atom. There are two shorter (2.92 Å) and two longer (3.64 Å) Pr–Ru bond lengths. The Pr–Cd bond length is 3.41 Å. In the second Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Ru atoms. All Pr–Ru bond lengths are 2.98 Å. In the third Pr site, Pr is bonded in a 3-coordinate geometry to three Ru and three Cd atoms. There are two shorter (2.92 Å) and one longer (2.96 Å) Pr–Ru bond lengths. There are two shorter (3.59 Å) and one longer (3.64 Å) Pr–Cd bond lengths. In the fourth Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Ru and three equivalent Cd atoms. All Pr–Ru bond lengths are 2.90 Å. All Pr–Cd bond lengths are 3.59 Å. In the fifth Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two equivalent Ru and two Cd atoms. Both Pr–Ru bond lengths are 2.84 Å. There are one shorter (3.67 Å) and one longer (3.69 Å) Pr–Cd bond lengths. In the sixth Pr site, Pr is bonded in a bent 150 degrees geometry to two Ru and two equivalent Cd atoms. There are one shorter (2.78 Å) and one longer (2.83 Å) Pr–Ru bond lengths. Both Pr–Cd bond lengths are 3.66 Å. In the seventh Pr site, Pr is bonded in a 3-coordinate geometry to two equivalent Ru and one Cd atom. Both Pr–Ru bond lengths are 3.58 Å. The Pr–Cd bond length is 3.39 Å. In the eighth Pr site, Pr is bonded in a 3-coordinate geometry to three Ru atoms. There are two shorter (2.93 Å) and one longer (3.01 Å) Pr–Ru bond lengths. In the ninth Pr site, Pr is bonded in a 4-coordinate geometry to two Ru and two equivalent Cd atoms. There are one shorter (3.40 Å) and one longer (3.61 Å) Pr–Ru bond lengths. Both Pr–Cd bond lengths are 3.44 Å. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a 6-coordinate geometry to nine Pr atoms. In the second Ru site, Ru is bonded in a 6-coordinate geometry to nine Pr atoms. In the third Ru site, Ru is bonded in a 6-coordinate geometry to eight Pr atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine Pr and three Cd atoms to form a mixture of distorted corner and face-sharing CdPr9Cd3 cuboctahedra. There are one shorter (3.13 Å) and two longer (3.19 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to nine Pr and three equivalent Cd atoms to form face-sharing CdPr9Cd3 cuboctahedra.},

  doi          = {10.17188/1674686},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1674686

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