Materials Data on ScPIr by Materials Project

doi:10.17188/1675779

Title: Materials Data on ScPIr by Materials Project

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Abstract

ScIrP crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to six equivalent Ir and five P atoms. There are two shorter (2.89 Å) and four longer (3.05 Å) Sc–Ir bond lengths. There are one shorter (2.67 Å) and four longer (2.75 Å) Sc–P bond lengths. Ir is bonded to six equivalent Sc, two equivalent Ir, and four P atoms to form a mixture of distorted face, edge, and corner-sharing IrSc6P4Ir2 cuboctahedra. Both Ir–Ir bond lengths are 2.75 Å. There are two shorter (2.43 Å) and two longer (2.54 Å) Ir–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to six equivalent Sc and three equivalent Ir atoms. In the second P site, P is bonded in a 3-coordinate geometry to three equivalent Sc and six equivalent Ir atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1080665

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; ScPIr; Ir-P-Sc

OSTI Identifier:: 1675779

DOI:: https://doi.org/10.17188/1675779

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                    The Materials Project. Materials Data on ScPIr by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1675779.

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                    The Materials Project. Materials Data on ScPIr by Materials Project.  United States.  doi:https://doi.org/10.17188/1675779

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                    The Materials Project. 2020.  
"Materials Data on ScPIr by Materials Project".  United States.  doi:https://doi.org/10.17188/1675779.  https://www.osti.gov/servlets/purl/1675779. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1675779,

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

  author       = {The Materials Project},

  abstractNote = {ScIrP crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to six equivalent Ir and five P atoms. There are two shorter (2.89 Å) and four longer (3.05 Å) Sc–Ir bond lengths. There are one shorter (2.67 Å) and four longer (2.75 Å) Sc–P bond lengths. Ir is bonded to six equivalent Sc, two equivalent Ir, and four P atoms to form a mixture of distorted face, edge, and corner-sharing IrSc6P4Ir2 cuboctahedra. Both Ir–Ir bond lengths are 2.75 Å. There are two shorter (2.43 Å) and two longer (2.54 Å) Ir–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to six equivalent Sc and three equivalent Ir atoms. In the second P site, P is bonded in a 3-coordinate geometry to three equivalent Sc and six equivalent Ir atoms.},

  doi          = {10.17188/1675779},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1675779

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