Materials Data on Cu7S4 by Materials Project

doi:10.17188/1278251

Title: Materials Data on Cu7S4 by Materials Project

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Abstract

Cu7S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Cu+1.14+ sites. In the first Cu+1.14+ site, Cu+1.14+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.35 Å. In the second Cu+1.14+ site, Cu+1.14+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.31 Å) Cu–S bond lengths. In the third Cu+1.14+ site, Cu+1.14+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.52 Å. In the fourth Cu+1.14+ site, Cu+1.14+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.27–2.34 Å. In the fifth Cu+1.14+ site, Cu+1.14+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.23–2.33 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Cu+1.14+ atoms.more »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-624299

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; Cu7S4; Cu-S

OSTI Identifier:: 1278251

DOI:: https://doi.org/10.17188/1278251

Citation Formats


                    The Materials Project. Materials Data on Cu7S4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1278251.

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                    The Materials Project. Materials Data on Cu7S4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1278251

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                    The Materials Project. 2020.  
"Materials Data on Cu7S4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1278251.  https://www.osti.gov/servlets/purl/1278251. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1278251,

  title        = {Materials Data on Cu7S4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cu7S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Cu+1.14+ sites. In the first Cu+1.14+ site, Cu+1.14+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.35 Å. In the second Cu+1.14+ site, Cu+1.14+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.31 Å) Cu–S bond lengths. In the third Cu+1.14+ site, Cu+1.14+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.52 Å. In the fourth Cu+1.14+ site, Cu+1.14+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.27–2.34 Å. In the fifth Cu+1.14+ site, Cu+1.14+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.23–2.33 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Cu+1.14+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Cu+1.14+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Cu+1.14+ atoms.},

  doi          = {10.17188/1278251},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1278251

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