Materials Data on Cu2Mo3Se4 by Materials Project

doi:10.17188/1276066

Title: Materials Data on Cu2Mo3Se4 by Materials Project

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Abstract

Mo3Cu2Se4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.59–2.67 Å. In the second Mo2+ site, Mo2+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.62–2.65 Å. In the third Mo2+ site, Mo2+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.67 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.45–2.75 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.41–2.69 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to fourmore »« less

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-571054

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; Cu2Mo3Se4; Cu-Mo-Se

OSTI Identifier:: 1276066

DOI:: https://doi.org/10.17188/1276066

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                    The Materials Project. Materials Data on Cu2Mo3Se4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276066.

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                    The Materials Project. Materials Data on Cu2Mo3Se4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1276066

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                    The Materials Project. 2020.  
"Materials Data on Cu2Mo3Se4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1276066.  https://www.osti.gov/servlets/purl/1276066. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1276066,

  title        = {Materials Data on Cu2Mo3Se4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mo3Cu2Se4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.59–2.67 Å. In the second Mo2+ site, Mo2+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.62–2.65 Å. In the third Mo2+ site, Mo2+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.67 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.45–2.75 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.41–2.69 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo2+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Mo2+ and two equivalent Cu1+ atoms. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to four Mo2+ and one Cu1+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Mo2+ and two equivalent Cu1+ atoms.},

  doi          = {10.17188/1276066},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1276066

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