Materials Data on Cu3BiS3 by Materials Project

doi:10.17188/1277550

Title: Materials Data on Cu3BiS3 by Materials Project

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Abstract

Cu3BiS3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.26–2.33 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.32 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.33 Å. Bi3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are two shorter (2.62 Å) and one longer (2.64 Å) Bi–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Cu1+ and one Bi3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Cu1+ and one Bi3+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Cu1+ and one Bi3+ atom.

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-607291

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; Cu3BiS3; Bi-Cu-S

OSTI Identifier:: 1277550

DOI:: https://doi.org/10.17188/1277550

Citation Formats


                    The Materials Project. Materials Data on Cu3BiS3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1277550.

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                    The Materials Project. Materials Data on Cu3BiS3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1277550

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                    The Materials Project. 2020.  
"Materials Data on Cu3BiS3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1277550.  https://www.osti.gov/servlets/purl/1277550. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1277550,

  title        = {Materials Data on Cu3BiS3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cu3BiS3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.26–2.33 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.32 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.33 Å. Bi3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are two shorter (2.62 Å) and one longer (2.64 Å) Bi–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Cu1+ and one Bi3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Cu1+ and one Bi3+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Cu1+ and one Bi3+ atom.},

  doi          = {10.17188/1277550},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1277550

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