Materials Data on Ba(Cu2As)4 by Materials Project

doi:10.17188/1190891

Title: Materials Data on Ba(Cu2As)4 by Materials Project

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Abstract

Ba(Cu2As)4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Ba–As bond lengths are 3.43 Å. There are two inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded in a 3-coordinate geometry to three equivalent As3- atoms. There are one shorter (2.44 Å) and two longer (2.51 Å) Cu–As bond lengths. In the second Cu+1.25+ site, Cu+1.25+ is bonded in a 4-coordinate geometry to four equivalent As3- atoms. There are a spread of Cu–As bond distances ranging from 2.43–2.60 Å. As3- is bonded in a 9-coordinate geometry to two equivalent Ba2+ and seven Cu+1.25+ atoms.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-14786

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; Ba(Cu2As)4; As-Ba-Cu

OSTI Identifier:: 1190891

DOI:: https://doi.org/10.17188/1190891

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                    The Materials Project. Materials Data on Ba(Cu2As)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1190891.

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                    The Materials Project. Materials Data on Ba(Cu2As)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1190891

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                    The Materials Project. 2020.  
"Materials Data on Ba(Cu2As)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1190891.  https://www.osti.gov/servlets/purl/1190891. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1190891,

  title        = {Materials Data on Ba(Cu2As)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba(Cu2As)4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Ba–As bond lengths are 3.43 Å. There are two inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded in a 3-coordinate geometry to three equivalent As3- atoms. There are one shorter (2.44 Å) and two longer (2.51 Å) Cu–As bond lengths. In the second Cu+1.25+ site, Cu+1.25+ is bonded in a 4-coordinate geometry to four equivalent As3- atoms. There are a spread of Cu–As bond distances ranging from 2.43–2.60 Å. As3- is bonded in a 9-coordinate geometry to two equivalent Ba2+ and seven Cu+1.25+ atoms.},

  doi          = {10.17188/1190891},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1190891

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