Materials Data on Cu3As by Materials Project

doi:10.17188/1293482

Title: Materials Data on Cu3As by Materials Project

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Abstract

Cu3As crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six equivalent As3- atoms to form distorted face-sharing CuAs6 octahedra. All Cu–As bond lengths are 2.85 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three equivalent As3- atoms. All Cu–As bond lengths are 2.55 Å. In the third Cu1+ site, Cu1+ is bonded in a 5-coordinate geometry to one Cu1+ and four equivalent As3- atoms. The Cu–Cu bond length is 2.46 Å. There are a spread of Cu–As bond distances ranging from 2.42–2.96 Å. As3- is bonded in a 12-coordinate geometry to twelve Cu1+ atoms.

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

Other Number(s):: mp-7634

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; As-Cu; Cu3As; crystal structure

OSTI Identifier:: 1293482

DOI:: https://doi.org/10.17188/1293482

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                    Materials Data on Cu3As by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1293482.

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                    Materials Data on Cu3As by Materials Project.  United States.  doi:https://doi.org/10.17188/1293482

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                    2020.  
"Materials Data on Cu3As by Materials Project".  United States.  doi:https://doi.org/10.17188/1293482.  https://www.osti.gov/servlets/purl/1293482. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1293482,

  title        = {Materials Data on Cu3As by Materials Project},

  
  abstractNote = {Cu3As crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six equivalent As3- atoms to form distorted face-sharing CuAs6 octahedra. All Cu–As bond lengths are 2.85 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three equivalent As3- atoms. All Cu–As bond lengths are 2.55 Å. In the third Cu1+ site, Cu1+ is bonded in a 5-coordinate geometry to one Cu1+ and four equivalent As3- atoms. The Cu–Cu bond length is 2.46 Å. There are a spread of Cu–As bond distances ranging from 2.42–2.96 Å. As3- is bonded in a 12-coordinate geometry to twelve Cu1+ atoms.},

  doi          = {10.17188/1293482},

  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/10.17188/1293482

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Materials Data on Cu3As by Materials Project

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Cu3As crystallizes in the cubic I-43d space group. The structure is three-dimensional. Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent As3- atoms. There are a spread of Cu–As bond distances ranging from 2.43–2.60 Å. As3- is bonded in a distorted q6 geometry to nine equivalent Cu1+ atoms.
Materials Data on Cu3As by Materials Project

Dataset

Cu3As crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Cu–As bond lengths are 2.42 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three equivalent As3- atoms. All Cu–As bond lengths are 2.49 Å. In the third Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three equivalent As3- atoms. There are a spread of Cu–As bond distances ranging from 2.47–2.64 Å. As3- is bondedmore »« less
Materials Data on Cu3As by Materials Project

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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on Cu3As by Materials Project

Dataset

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on Cu3As by Materials Project

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Cu3As is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cu1+ is bonded in a square co-planar geometry to four equivalent As3- atoms. All Cu–As bond lengths are 2.64 Å. As3- is bonded to twelve equivalent Cu1+ atoms to form a mixture of corner and face-sharing AsCu12 cuboctahedra.

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