Materials Data on La4Cu4Se3SO4 by Materials Project

doi:10.17188/1680910

Title: Materials Data on La4Cu4Se3SO4 by Materials Project

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Abstract

(LaO)4Cu4Se3S crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Cu4Se3S sheet oriented in the (0, 0, 1) direction and one LaO sheet oriented in the (0, 0, 1) direction. In the Cu4Se3S sheet, Cu1+ is bonded to three Se2- and one S2- atom to form a mixture of edge and corner-sharing CuSe3S tetrahedra. There are one shorter (2.52 Å) and two longer (2.53 Å) Cu–Se bond lengths. The Cu–S bond length is 2.42 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms. S2- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms. In the LaO sheet, there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All La–O bond lengths are 2.38 Å. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All La–O bond lengths are 2.39 Å. In the third La3+ site, La3+ is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: Fri May 01 00:00:00 EDT 2020

Other Number(s):: mp-1223088

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; La4Cu4Se3SO4; Cu-La-O-S-Se

OSTI Identifier:: 1680910

DOI:: https://doi.org/10.17188/1680910

Citation Formats


                    The Materials Project. Materials Data on La4Cu4Se3SO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1680910.

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                    The Materials Project. Materials Data on La4Cu4Se3SO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1680910

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                    The Materials Project. 2020.  
"Materials Data on La4Cu4Se3SO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1680910.  https://www.osti.gov/servlets/purl/1680910. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1680910,

  title        = {Materials Data on La4Cu4Se3SO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(LaO)4Cu4Se3S crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Cu4Se3S sheet oriented in the (0, 0, 1) direction and one LaO sheet oriented in the (0, 0, 1) direction. In the Cu4Se3S sheet, Cu1+ is bonded to three Se2- and one S2- atom to form a mixture of edge and corner-sharing CuSe3S tetrahedra. There are one shorter (2.52 Å) and two longer (2.53 Å) Cu–Se bond lengths. The Cu–S bond length is 2.42 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms. S2- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms. In the LaO sheet, there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All La–O bond lengths are 2.38 Å. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All La–O bond lengths are 2.39 Å. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All La–O bond lengths are 2.38 Å. O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.},

  doi          = {10.17188/1680910},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 00:00:00 EDT 2020},

  month        = {Fri May 01 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1680910

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