Materials Data on Sc11Ru4 by Materials Project

doi:10.17188/1692592

Title: Materials Data on Sc11Ru4 by Materials Project

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Abstract

Sc11Ru4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four Sc6Ru clusters and one Sc16Ru7 framework. In each Sc6Ru cluster, Sc is bonded in a single-bond geometry to one Ru atom. The Sc–Ru bond length is 2.65 Å. Ru is bonded in an octahedral geometry to six equivalent Sc atoms. In the Sc16Ru7 framework, there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to four Ru atoms to form a mixture of distorted corner and edge-sharing ScRu4 tetrahedra. There are one shorter (2.70 Å) and three longer (2.97 Å) Sc–Ru bond lengths. In the second Sc site, Sc is bonded in a trigonal planar geometry to three equivalent Ru atoms. All Sc–Ru bond lengths are 2.74 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. In the second Ru site, Ru is bonded in a 12-coordinate geometry to eight Sc atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-04

Other Number(s):: mp-1194143

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; Sc11Ru4; Ru-Sc

OSTI Identifier:: 1692592

DOI:: https://doi.org/10.17188/1692592

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                    The Materials Project. Materials Data on Sc11Ru4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1692592.

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                    The Materials Project. Materials Data on Sc11Ru4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1692592

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                    The Materials Project. 2020.  
"Materials Data on Sc11Ru4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1692592.  https://www.osti.gov/servlets/purl/1692592. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1692592,

  title        = {Materials Data on Sc11Ru4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sc11Ru4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four Sc6Ru clusters and one Sc16Ru7 framework. In each Sc6Ru cluster, Sc is bonded in a single-bond geometry to one Ru atom. The Sc–Ru bond length is 2.65 Å. Ru is bonded in an octahedral geometry to six equivalent Sc atoms. In the Sc16Ru7 framework, there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to four Ru atoms to form a mixture of distorted corner and edge-sharing ScRu4 tetrahedra. There are one shorter (2.70 Å) and three longer (2.97 Å) Sc–Ru bond lengths. In the second Sc site, Sc is bonded in a trigonal planar geometry to three equivalent Ru atoms. All Sc–Ru bond lengths are 2.74 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. In the second Ru site, Ru is bonded in a 12-coordinate geometry to eight Sc atoms.},

  doi          = {10.17188/1692592},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1692592

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