Materials Data on Cu2(WSe2)3 by Materials Project

doi:10.17188/1664938

Title: Materials Data on Cu2(WSe2)3 by Materials Project

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Abstract

Cu2(WSe2)3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent W+3.33+ sites. In the first W+3.33+ site, W+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. There are a spread of W–Se bond distances ranging from 2.53–2.69 Å. In the second W+3.33+ site, W+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. There are a spread of W–Se bond distances ranging from 2.55–2.61 Å. In the third W+3.33+ site, W+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. There are a spread of W–Se bond distances ranging from 2.52–2.62 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.34–2.47 Å. In the second Cu1+ site, Cu1+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.40–2.56 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three W+3.33+ and two equivalent Cu1+more »« less

Publication Date:: Sun Jan 13 04:00:00 UTC 2019

Other Number(s):: mp-1226152

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; Cu-Se-W; Cu2(WSe2)3; crystal structure

OSTI Identifier:: 1664938

DOI:: https://doi.org/10.17188/1664938

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                    Materials Data on Cu2(WSe2)3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1664938.

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                    Materials Data on Cu2(WSe2)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1664938

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                    2019.  
"Materials Data on Cu2(WSe2)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1664938.  https://www.osti.gov/servlets/purl/1664938. Pub date:Sun Jan 13 04:00:00 UTC 2019

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@article{osti_1664938,

  title        = {Materials Data on Cu2(WSe2)3 by Materials Project},

  
  abstractNote = {Cu2(WSe2)3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent W+3.33+ sites. In the first W+3.33+ site, W+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. There are a spread of W–Se bond distances ranging from 2.53–2.69 Å. In the second W+3.33+ site, W+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. There are a spread of W–Se bond distances ranging from 2.55–2.61 Å. In the third W+3.33+ site, W+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. There are a spread of W–Se bond distances ranging from 2.52–2.62 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.34–2.47 Å. In the second Cu1+ site, Cu1+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.40–2.56 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three W+3.33+ and two equivalent Cu1+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three W+3.33+ and one Cu1+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to three W+3.33+ and one Cu1+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to three W+3.33+ and one Cu1+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to three W+3.33+ and one Cu1+ atom. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to three W+3.33+ and two equivalent Cu1+ atoms.},

  doi          = {10.17188/1664938},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun Jan 13 04:00:00 UTC 2019},

  month        = {Sun Jan 13 04:00:00 UTC 2019}

}

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DOI: https://doi.org/10.17188/1664938

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