Materials Data on K3(Cu4S3)2 by Materials Project

doi:10.17188/1192374

Title: Materials Data on K3(Cu4S3)2 by Materials Project

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Abstract

K3Cu8S6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.21–3.79 Å. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are four shorter (3.35 Å) and four longer (3.41 Å) K–S bond lengths. There are four inequivalent Cu+1.12+ sites. In the first Cu+1.12+ site, Cu+1.12+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.34 Å) and one longer (2.38 Å) Cu–S bond lengths. In the second Cu+1.12+ site, Cu+1.12+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.37–2.46 Å. In the third Cu+1.12+ site, Cu+1.12+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.35 Å) Cu–S bond lengths. In the fourth Cu+1.12+ site, Cu+1.12+ is bonded in a distorted bent 120 degrees geometry to four S2- atoms. There aremore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-17174

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; K3(Cu4S3)2; Cu-K-S

OSTI Identifier:: 1192374

DOI:: https://doi.org/10.17188/1192374

Citation Formats


                    The Materials Project. Materials Data on K3(Cu4S3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192374.

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                    The Materials Project. Materials Data on K3(Cu4S3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192374

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                    The Materials Project. 2020.  
"Materials Data on K3(Cu4S3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192374.  https://www.osti.gov/servlets/purl/1192374. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1192374,

  title        = {Materials Data on K3(Cu4S3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K3Cu8S6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.21–3.79 Å. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are four shorter (3.35 Å) and four longer (3.41 Å) K–S bond lengths. There are four inequivalent Cu+1.12+ sites. In the first Cu+1.12+ site, Cu+1.12+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.34 Å) and one longer (2.38 Å) Cu–S bond lengths. In the second Cu+1.12+ site, Cu+1.12+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.37–2.46 Å. In the third Cu+1.12+ site, Cu+1.12+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.35 Å) Cu–S bond lengths. In the fourth Cu+1.12+ site, Cu+1.12+ is bonded in a distorted bent 120 degrees geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.21–2.77 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent K1+ and six Cu+1.12+ atoms. In the second S2- site, S2- is bonded in a 8-coordinate geometry to four K1+ and four Cu+1.12+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four K1+ and four Cu+1.12+ atoms.},

  doi          = {10.17188/1192374},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1192374

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