Materials Data on ScB4Ir3 by Materials Project

doi:10.17188/1186098

Title: Materials Data on ScB4Ir3 by Materials Project

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Abstract

ScIr3B4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Sc3+ is bonded in a 9-coordinate geometry to nine equivalent B3- atoms. There are three shorter (2.60 Å) and six longer (2.61 Å) Sc–B bond lengths. Ir3+ is bonded in a 6-coordinate geometry to six B3- atoms. There are a spread of Ir–B bond distances ranging from 2.16–2.44 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent Sc3+, four equivalent Ir3+, and two equivalent B3- atoms. Both B–B bond lengths are 2.17 Å. In the second B3- site, B3- is bonded in a body-centered cubic geometry to six equivalent Ir3+ and two equivalent B3- atoms. Both B–B bond lengths are 1.73 Å.

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-10114

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; ScB4Ir3; B-Ir-Sc

OSTI Identifier:: 1186098

DOI:: https://doi.org/10.17188/1186098

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                    The Materials Project. Materials Data on ScB4Ir3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1186098.

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                    The Materials Project. Materials Data on ScB4Ir3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1186098

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                    The Materials Project. 2020.  
"Materials Data on ScB4Ir3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1186098.  https://www.osti.gov/servlets/purl/1186098. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1186098,

  title        = {Materials Data on ScB4Ir3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ScIr3B4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Sc3+ is bonded in a 9-coordinate geometry to nine equivalent B3- atoms. There are three shorter (2.60 Å) and six longer (2.61 Å) Sc–B bond lengths. Ir3+ is bonded in a 6-coordinate geometry to six B3- atoms. There are a spread of Ir–B bond distances ranging from 2.16–2.44 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent Sc3+, four equivalent Ir3+, and two equivalent B3- atoms. Both B–B bond lengths are 2.17 Å. In the second B3- site, B3- is bonded in a body-centered cubic geometry to six equivalent Ir3+ and two equivalent B3- atoms. Both B–B bond lengths are 1.73 Å.},

  doi          = {10.17188/1186098},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1186098

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