Materials Data on Cu2SiSe3 by Materials Project

doi:10.17188/1191433

Title: Materials Data on Cu2SiSe3 by Materials Project

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Abstract

Cu2SiSe3 is Enargite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five equivalent SiSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.44 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five equivalent SiSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.41–2.49 Å. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share corners with two equivalent SiSe4 tetrahedra and corners with ten CuSe4 tetrahedra. There are a spread of Si–Se bond distances ranging from 2.29–2.44 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cu1+ and one Si4+ atom to form corner-sharing SeCu3Si tetrahedra. In the second Se2- site, Se2- is bonded to three Cu1+ and one Si4+ atom to form corner-sharing SeCu3Si tetrahedra. In the third Se2- site, Se2- is bonded to two Cu1+more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-15896

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; Cu2SiSe3; Cu-Se-Si

OSTI Identifier:: 1191433

DOI:: https://doi.org/10.17188/1191433

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                    The Materials Project. Materials Data on Cu2SiSe3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1191433.

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                    The Materials Project. Materials Data on Cu2SiSe3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1191433

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                    The Materials Project. 2020.  
"Materials Data on Cu2SiSe3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1191433.  https://www.osti.gov/servlets/purl/1191433. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1191433,

  title        = {Materials Data on Cu2SiSe3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cu2SiSe3 is Enargite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five equivalent SiSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.44 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five equivalent SiSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.41–2.49 Å. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share corners with two equivalent SiSe4 tetrahedra and corners with ten CuSe4 tetrahedra. There are a spread of Si–Se bond distances ranging from 2.29–2.44 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cu1+ and one Si4+ atom to form corner-sharing SeCu3Si tetrahedra. In the second Se2- site, Se2- is bonded to three Cu1+ and one Si4+ atom to form corner-sharing SeCu3Si tetrahedra. In the third Se2- site, Se2- is bonded to two Cu1+ and two equivalent Si4+ atoms to form corner-sharing SeCu2Si2 tetrahedra.},

  doi          = {10.17188/1191433},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1191433

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