Materials Data on Ca(PIr)2 by Materials Project

doi:10.17188/1187605

Title: Materials Data on Ca(PIr)2 by Materials Project

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Abstract

Ca(IrP)2 crystallizes in the trigonal P3_221 space group. The structure is three-dimensional. Ca is bonded in a 11-coordinate geometry to five Ir and six equivalent P atoms. There are a spread of Ca–Ir bond distances ranging from 3.13–3.32 Å. There are a spread of Ca–P bond distances ranging from 3.02–3.17 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Ca and four equivalent P atoms. There are two shorter (2.35 Å) and two longer (2.37 Å) Ir–P bond lengths. In the second Ir site, Ir is bonded in a 6-coordinate geometry to two equivalent Ca and four equivalent P atoms. There are two shorter (2.25 Å) and two longer (2.32 Å) Ir–P bond lengths. P is bonded to three equivalent Ca and four Ir atoms to form a mixture of distorted face, edge, and corner-sharing PCa3Ir4 pentagonal bipyramids.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-11168

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; Ca(PIr)2; Ca-Ir-P

OSTI Identifier:: 1187605

DOI:: https://doi.org/10.17188/1187605

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                    The Materials Project. Materials Data on Ca(PIr)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1187605.

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                    The Materials Project. Materials Data on Ca(PIr)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1187605

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                    The Materials Project. 2020.  
"Materials Data on Ca(PIr)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1187605.  https://www.osti.gov/servlets/purl/1187605. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1187605,

  title        = {Materials Data on Ca(PIr)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca(IrP)2 crystallizes in the trigonal P3_221 space group. The structure is three-dimensional. Ca is bonded in a 11-coordinate geometry to five Ir and six equivalent P atoms. There are a spread of Ca–Ir bond distances ranging from 3.13–3.32 Å. There are a spread of Ca–P bond distances ranging from 3.02–3.17 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Ca and four equivalent P atoms. There are two shorter (2.35 Å) and two longer (2.37 Å) Ir–P bond lengths. In the second Ir site, Ir is bonded in a 6-coordinate geometry to two equivalent Ca and four equivalent P atoms. There are two shorter (2.25 Å) and two longer (2.32 Å) Ir–P bond lengths. P is bonded to three equivalent Ca and four Ir atoms to form a mixture of distorted face, edge, and corner-sharing PCa3Ir4 pentagonal bipyramids.},

  doi          = {10.17188/1187605},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1187605

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