Materials Data on La2Cu2SeSO2 by Materials Project

doi:10.17188/1698542

Title: Materials Data on La2Cu2SeSO2 by Materials Project

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Abstract

La2Cu2SeSO2 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one La2Cu2SeSO2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. All La–Se bond lengths are 3.30 Å. 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 2.37 Å. Cu1+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form a mixture of edge and corner-sharing CuSe2S2 tetrahedra. Both Cu–Se bond lengths are 2.54 Å. Both Cu–S bond lengths are 2.42 Å. Se2- is bonded in a 12-coordinate geometry to four equivalent La3+ and four equivalent Cu1+ atoms. S2- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms. O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1223243

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; La2Cu2SeSO2; Cu-La-O-S-Se

OSTI Identifier:: 1698542

DOI:: https://doi.org/10.17188/1698542

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                    The Materials Project. Materials Data on La2Cu2SeSO2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1698542.

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                    The Materials Project. Materials Data on La2Cu2SeSO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1698542

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                    The Materials Project. 2020.  
"Materials Data on La2Cu2SeSO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1698542.  https://www.osti.gov/servlets/purl/1698542. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1698542,

  title        = {Materials Data on La2Cu2SeSO2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {La2Cu2SeSO2 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one La2Cu2SeSO2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. All La–Se bond lengths are 3.30 Å. 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 2.37 Å. Cu1+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form a mixture of edge and corner-sharing CuSe2S2 tetrahedra. Both Cu–Se bond lengths are 2.54 Å. Both Cu–S bond lengths are 2.42 Å. Se2- is bonded in a 12-coordinate geometry to four equivalent La3+ and four equivalent Cu1+ atoms. S2- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms. O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.},

  doi          = {10.17188/1698542},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1698542

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