Materials Data on Sc2BeB2Ir5 by Materials Project

doi:10.17188/1748866

Title: Materials Data on Sc2BeB2Ir5 by Materials Project

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Abstract

BeSc2Ir5B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Be is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Be–Ir bond lengths are 2.53 Å. Sc is bonded in a 1-coordinate geometry to ten Ir and three equivalent B atoms. There are a spread of Sc–Ir bond distances ranging from 2.76–2.93 Å. There are one shorter (2.58 Å) and two longer (2.87 Å) Sc–B bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to two equivalent Be, four equivalent Sc, and two equivalent B atoms. Both Ir–B bond lengths are 2.20 Å. In the second Ir site, Ir is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent B atoms. All Ir–B bond lengths are 2.25 Å. B is bonded in a 7-coordinate geometry to three equivalent Sc and six Ir atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1208984

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; Sc2BeB2Ir5; B-Be-Ir-Sc

OSTI Identifier:: 1748866

DOI:: https://doi.org/10.17188/1748866

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                    The Materials Project. Materials Data on Sc2BeB2Ir5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1748866.

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                    The Materials Project. Materials Data on Sc2BeB2Ir5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1748866

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                    The Materials Project. 2020.  
"Materials Data on Sc2BeB2Ir5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1748866.  https://www.osti.gov/servlets/purl/1748866. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1748866,

  title        = {Materials Data on Sc2BeB2Ir5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BeSc2Ir5B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Be is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Be–Ir bond lengths are 2.53 Å. Sc is bonded in a 1-coordinate geometry to ten Ir and three equivalent B atoms. There are a spread of Sc–Ir bond distances ranging from 2.76–2.93 Å. There are one shorter (2.58 Å) and two longer (2.87 Å) Sc–B bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to two equivalent Be, four equivalent Sc, and two equivalent B atoms. Both Ir–B bond lengths are 2.20 Å. In the second Ir site, Ir is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent B atoms. All Ir–B bond lengths are 2.25 Å. B is bonded in a 7-coordinate geometry to three equivalent Sc and six Ir atoms.},

  doi          = {10.17188/1748866},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1748866

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