Materials Data on CaCu9Sn4 by Materials Project

doi:10.17188/1276057

Title: Materials Data on CaCu9Sn4 by Materials Project

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Abstract

CaCu9Sn4 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to sixteen Cu and eight equivalent Sn atoms. There are eight shorter (3.60 Å) and eight longer (3.65 Å) Ca–Cu bond lengths. All Ca–Sn bond lengths are 3.52 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Ca, six Cu, and four equivalent Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.56–2.99 Å. There are two shorter (2.75 Å) and two longer (2.79 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded to two equivalent Ca, six Cu, and four equivalent Sn atoms to form a mixture of distorted corner, edge, and face-sharing CuCa2Cu6Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.54–2.66 Å. There are a spread of Cu–Sn bond distances ranging from 2.60–2.70 Å. In the third Cu site, Cu is bonded to eight Cu and four equivalent Sn atoms to form a mixture of corner and face-sharing CuCu8Sn4 cuboctahedra. All Cu–Sn bond lengths are 2.77 Å. Sn ismore »« less

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mp-571034

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; CaCu9Sn4; Ca-Cu-Sn

OSTI Identifier:: 1276057

DOI:: https://doi.org/10.17188/1276057

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                    The Materials Project. Materials Data on CaCu9Sn4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276057.

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                    The Materials Project. Materials Data on CaCu9Sn4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1276057

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                    The Materials Project. 2020.  
"Materials Data on CaCu9Sn4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1276057.  https://www.osti.gov/servlets/purl/1276057. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1276057,

  title        = {Materials Data on CaCu9Sn4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaCu9Sn4 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to sixteen Cu and eight equivalent Sn atoms. There are eight shorter (3.60 Å) and eight longer (3.65 Å) Ca–Cu bond lengths. All Ca–Sn bond lengths are 3.52 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Ca, six Cu, and four equivalent Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.56–2.99 Å. There are two shorter (2.75 Å) and two longer (2.79 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded to two equivalent Ca, six Cu, and four equivalent Sn atoms to form a mixture of distorted corner, edge, and face-sharing CuCa2Cu6Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.54–2.66 Å. There are a spread of Cu–Sn bond distances ranging from 2.60–2.70 Å. In the third Cu site, Cu is bonded to eight Cu and four equivalent Sn atoms to form a mixture of corner and face-sharing CuCu8Sn4 cuboctahedra. All Cu–Sn bond lengths are 2.77 Å. Sn is bonded in a 11-coordinate geometry to two equivalent Ca and nine Cu atoms.},

  doi          = {10.17188/1276057},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1276057

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