Materials Data on Cu13Se8 by Materials Project

doi:10.17188/1206421

Title: Materials Data on Cu13Se8 by Materials Project

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Abstract

Cu13Se8 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Cu+1.23+ sites. In the first Cu+1.23+ site, Cu+1.23+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are two shorter (2.46 Å) and two longer (2.51 Å) Cu–Se bond lengths. In the second Cu+1.23+ site, Cu+1.23+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.49 Å) Cu–Se bond lengths. In the third Cu+1.23+ site, Cu+1.23+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.52 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to seven Cu+1.23+ atoms to form a mixture of distorted edge and corner-sharing SeCu7 hexagonal pyramids. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Cu+1.23+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-32857

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; Cu13Se8; Cu-Se

OSTI Identifier:: 1206421

DOI:: https://doi.org/10.17188/1206421

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                    The Materials Project. Materials Data on Cu13Se8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1206421.

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                    The Materials Project. Materials Data on Cu13Se8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1206421

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                    The Materials Project. 2020.  
"Materials Data on Cu13Se8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1206421.  https://www.osti.gov/servlets/purl/1206421. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1206421,

  title        = {Materials Data on Cu13Se8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cu13Se8 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Cu+1.23+ sites. In the first Cu+1.23+ site, Cu+1.23+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are two shorter (2.46 Å) and two longer (2.51 Å) Cu–Se bond lengths. In the second Cu+1.23+ site, Cu+1.23+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.49 Å) Cu–Se bond lengths. In the third Cu+1.23+ site, Cu+1.23+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.52 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to seven Cu+1.23+ atoms to form a mixture of distorted edge and corner-sharing SeCu7 hexagonal pyramids. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Cu+1.23+ atoms.},

  doi          = {10.17188/1206421},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1206421

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