Materials Data on La2Cd(SeO)2 by Materials Project

doi:10.17188/1651708

Title: Materials Data on La2Cd(SeO)2 by Materials Project

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Abstract

(LaO)2CdSe2 is Bixbyite (Mn,Fe)2O4-derived structured and crystallizes in the tetragonal P4_2mc space group. The structure is two-dimensional and consists of two CdSe2 sheets oriented in the (0, 0, 1) direction and two LaO sheets oriented in the (0, 0, 1) direction. In each CdSe2 sheet, Cd2+ is bonded to four equivalent Se2- atoms to form corner-sharing CdSe4 tetrahedra. All Cd–Se bond lengths are 2.70 Å. Se2- is bonded in a 2-coordinate geometry to two equivalent Cd2+ atoms. In each LaO sheet, there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four 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 O2- atoms. There are two shorter (2.38 Å) and two longer (2.39 Å) La–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.

Publication Date:: 2019-01-11

Other Number(s):: mp-1211284

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Cd-La-O-Se; La2Cd(SeO)2; crystal structure

OSTI Identifier:: 1651708

DOI:: https://doi.org/10.17188/1651708

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                    Materials Data on La2Cd(SeO)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1651708.

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                    Materials Data on La2Cd(SeO)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1651708

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                    2019.  
"Materials Data on La2Cd(SeO)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1651708.  https://www.osti.gov/servlets/purl/1651708. Pub date:Fri Jan 11 23:00:00 EST 2019

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@article{osti_1651708,

  title        = {Materials Data on La2Cd(SeO)2 by Materials Project},

  
  abstractNote = {(LaO)2CdSe2 is Bixbyite (Mn,Fe)2O4-derived structured and crystallizes in the tetragonal P4_2mc space group. The structure is two-dimensional and consists of two CdSe2 sheets oriented in the (0, 0, 1) direction and two LaO sheets oriented in the (0, 0, 1) direction. In each CdSe2 sheet, Cd2+ is bonded to four equivalent Se2- atoms to form corner-sharing CdSe4 tetrahedra. All Cd–Se bond lengths are 2.70 Å. Se2- is bonded in a 2-coordinate geometry to two equivalent Cd2+ atoms. In each LaO sheet, there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four 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 O2- atoms. There are two shorter (2.38 Å) and two longer (2.39 Å) La–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.},

  doi          = {10.17188/1651708},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1651708

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