Materials Data on Cu2Se by Materials Project

doi:10.17188/1351483

Title: Materials Data on Cu2Se by Materials Project

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Abstract

Cu2Se crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. There are one shorter (2.41 Å) and two longer (2.42 Å) Cu–Se bond lengths. Se2- is bonded to six equivalent Cu1+ atoms to form distorted corner-sharing SeCu6 pentagonal pyramids.

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-1021499

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; Cu2Se; Cu-Se

OSTI Identifier:: 1351483

DOI:: https://doi.org/10.17188/1351483

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                    The Materials Project. Materials Data on Cu2Se by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1351483.

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                    The Materials Project. Materials Data on Cu2Se by Materials Project.  United States.  doi:https://doi.org/10.17188/1351483

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                    The Materials Project. 2020.  
"Materials Data on Cu2Se by Materials Project".  United States.  doi:https://doi.org/10.17188/1351483.  https://www.osti.gov/servlets/purl/1351483. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1351483,

  title        = {Materials Data on Cu2Se by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cu2Se crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. There are one shorter (2.41 Å) and two longer (2.42 Å) Cu–Se bond lengths. Se2- is bonded to six equivalent Cu1+ atoms to form distorted corner-sharing SeCu6 pentagonal pyramids.},

  doi          = {10.17188/1351483},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1351483

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Materials Data on Cu2Se by Materials Project

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Cu2Se crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 10-coordinate geometry to four equivalent Cu1+ and six equivalent Se2- atoms. All Cu–Cu bond lengths are 2.50 Å. All Cu–Se bond lengths are 2.89 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent Cu1+ and four equivalent Se2- atoms to form edge-sharing CuCu4Se4 tetrahedra. All Cu–Se bond lengths are 2.50 Å. Se2- is bonded in a 4-coordinate geometry to ten Cu1+ atoms.
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Cu2Se is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.51 Å. Se2- is bonded in a body-centered cubic geometry to eight equivalent Cu1+ atoms.
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Cu2Se crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three equivalent Se2- atoms. There are one shorter (2.41 Å) and two longer (2.45 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.43–2.56 Å. Se2- is bonded in a 7-coordinate geometry to seven Cu1+ atoms.
Materials Data on Cu2Se by Materials Project

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Cu2Se crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to one Cu1+ and four Se2- atoms. The Cu–Cu bond length is 2.44 Å. There are a spread of Cu–Se bond distances ranging from 2.48–2.65 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.39–2.65 Å. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to formmore »« less
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