Materials Data on Ca3Au4 by Materials Project

doi:10.17188/1189128

Title: Materials Data on Ca3Au4 by Materials Project

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Abstract

Ca3Au4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca is bonded in a 9-coordinate geometry to nine Au atoms. There are a spread of Ca–Au bond distances ranging from 2.98–3.42 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded to six equivalent Ca atoms to form distorted face-sharing AuCa6 octahedra. In the second Au site, Au is bonded in a 10-coordinate geometry to seven equivalent Ca and three equivalent Au atoms. There are one shorter (2.99 Å) and two longer (3.07 Å) Au–Au bond lengths. In the third Au site, Au is bonded to six equivalent Ca atoms to form distorted face-sharing AuCa6 octahedra.

Authors:: The Materials Project

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

Other Number(s):: mp-12699

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; Ca3Au4; Au-Ca

OSTI Identifier:: 1189128

DOI:: https://doi.org/10.17188/1189128

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                    The Materials Project. Materials Data on Ca3Au4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1189128.

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                    The Materials Project. Materials Data on Ca3Au4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1189128

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                    The Materials Project. 2020.  
"Materials Data on Ca3Au4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1189128.  https://www.osti.gov/servlets/purl/1189128. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1189128,

  title        = {Materials Data on Ca3Au4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca3Au4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca is bonded in a 9-coordinate geometry to nine Au atoms. There are a spread of Ca–Au bond distances ranging from 2.98–3.42 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded to six equivalent Ca atoms to form distorted face-sharing AuCa6 octahedra. In the second Au site, Au is bonded in a 10-coordinate geometry to seven equivalent Ca and three equivalent Au atoms. There are one shorter (2.99 Å) and two longer (3.07 Å) Au–Au bond lengths. In the third Au site, Au is bonded to six equivalent Ca atoms to form distorted face-sharing AuCa6 octahedra.},

  doi          = {10.17188/1189128},

  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/10.17188/1189128

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