Materials Data on Ca(Cu2As)2 by Materials Project

doi:10.17188/1202143

Title: Materials Data on Ca(Cu2As)2 by Materials Project

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Abstract

Ca(Cu2As)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent As3- atoms to form edge-sharing CaAs6 octahedra. All Ca–As bond lengths are 3.01 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted single-bond geometry to four equivalent As3- atoms. There are one shorter (2.46 Å) and three longer (2.81 Å) Cu–As bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent As3- atoms. All Cu–As bond lengths are 2.46 Å. As3- is bonded in a 10-coordinate geometry to three equivalent Ca2+ and seven Cu1+ atoms.

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-28006

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(Cu2As)2; As-Ca-Cu

OSTI Identifier:: 1202143

DOI:: https://doi.org/10.17188/1202143

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                    The Materials Project. Materials Data on Ca(Cu2As)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202143.

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                    The Materials Project. Materials Data on Ca(Cu2As)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202143

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                    The Materials Project. 2020.  
"Materials Data on Ca(Cu2As)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202143.  https://www.osti.gov/servlets/purl/1202143. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1202143,

  title        = {Materials Data on Ca(Cu2As)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca(Cu2As)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent As3- atoms to form edge-sharing CaAs6 octahedra. All Ca–As bond lengths are 3.01 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted single-bond geometry to four equivalent As3- atoms. There are one shorter (2.46 Å) and three longer (2.81 Å) Cu–As bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent As3- atoms. All Cu–As bond lengths are 2.46 Å. As3- is bonded in a 10-coordinate geometry to three equivalent Ca2+ and seven Cu1+ atoms.},

  doi          = {10.17188/1202143},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1202143

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