Materials Data on Ca5Au2 by Materials Project

doi:10.17188/1204782

Title: Materials Data on Ca5Au2 by Materials Project

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Abstract

Ca5Au2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 3-coordinate geometry to three equivalent Au atoms. There are a spread of Ca–Au bond distances ranging from 3.07–3.24 Å. In the second Ca site, Ca is bonded to four equivalent Au atoms to form distorted edge-sharing CaAu4 tetrahedra. There are two shorter (3.11 Å) and two longer (3.12 Å) Ca–Au bond lengths. In the third Ca site, Ca is bonded in a 2-coordinate geometry to three equivalent Au atoms. There are a spread of Ca–Au bond distances ranging from 3.00–3.62 Å. Au is bonded in a 7-coordinate geometry to eight Ca atoms.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-30367

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; Ca5Au2; Au-Ca

OSTI Identifier:: 1204782

DOI:: https://doi.org/10.17188/1204782

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                    The Materials Project. Materials Data on Ca5Au2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204782.

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                    The Materials Project. Materials Data on Ca5Au2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204782

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                    The Materials Project. 2020.  
"Materials Data on Ca5Au2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204782.  https://www.osti.gov/servlets/purl/1204782. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1204782,

  title        = {Materials Data on Ca5Au2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca5Au2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 3-coordinate geometry to three equivalent Au atoms. There are a spread of Ca–Au bond distances ranging from 3.07–3.24 Å. In the second Ca site, Ca is bonded to four equivalent Au atoms to form distorted edge-sharing CaAu4 tetrahedra. There are two shorter (3.11 Å) and two longer (3.12 Å) Ca–Au bond lengths. In the third Ca site, Ca is bonded in a 2-coordinate geometry to three equivalent Au atoms. There are a spread of Ca–Au bond distances ranging from 3.00–3.62 Å. Au is bonded in a 7-coordinate geometry to eight Ca atoms.},

  doi          = {10.17188/1204782},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1204782

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