Materials Data on Ca5Ir by Materials Project

doi:10.17188/1275651

Title: Materials Data on Ca5Ir by Materials Project

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Abstract

Ca5Ir crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Ca5Ir sheets oriented in the (0, 0, 1) direction. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a bent 150 degrees geometry to two equivalent Ir atoms. There are one shorter (2.85 Å) and one longer (2.90 Å) Ca–Ir bond lengths. In the second Ca site, Ca is bonded in a single-bond geometry to one Ir atom. The Ca–Ir bond length is 3.16 Å. In the third Ca site, Ca is bonded in a water-like geometry to two equivalent Ir atoms. There are one shorter (2.95 Å) and one longer (3.00 Å) Ca–Ir bond lengths. Ir is bonded in a 8-coordinate geometry to eight Ca atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-570356

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; Ca5Ir; Ca-Ir

OSTI Identifier:: 1275651

DOI:: https://doi.org/10.17188/1275651

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                    The Materials Project. Materials Data on Ca5Ir by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275651.

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                    The Materials Project. Materials Data on Ca5Ir by Materials Project.  United States.  doi:https://doi.org/10.17188/1275651

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                    The Materials Project. 2020.  
"Materials Data on Ca5Ir by Materials Project".  United States.  doi:https://doi.org/10.17188/1275651.  https://www.osti.gov/servlets/purl/1275651. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1275651,

  title        = {Materials Data on Ca5Ir by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca5Ir crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Ca5Ir sheets oriented in the (0, 0, 1) direction. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a bent 150 degrees geometry to two equivalent Ir atoms. There are one shorter (2.85 Å) and one longer (2.90 Å) Ca–Ir bond lengths. In the second Ca site, Ca is bonded in a single-bond geometry to one Ir atom. The Ca–Ir bond length is 3.16 Å. In the third Ca site, Ca is bonded in a water-like geometry to two equivalent Ir atoms. There are one shorter (2.95 Å) and one longer (3.00 Å) Ca–Ir bond lengths. Ir is bonded in a 8-coordinate geometry to eight Ca atoms.},

  doi          = {10.17188/1275651},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1275651

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