Materials Data on La2Cu(NCl)2 by Materials Project

doi:10.17188/1719631

Title: Materials Data on La2Cu(NCl)2 by Materials Project

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Abstract

La2Cu(NCl)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two La2Cu(NCl)2 sheets oriented in the (0, 0, 1) direction. La3+ is bonded in a 8-coordinate geometry to four equivalent N3- and four equivalent Cl1- atoms. All La–N bond lengths are 2.56 Å. All La–Cl bond lengths are 3.16 Å. Cu2+ is bonded in a distorted square co-planar geometry to four equivalent N3- and two equivalent Cl1- atoms. All Cu–N bond lengths are 2.00 Å. Both Cu–Cl bond lengths are 3.01 Å. N3- is bonded to four equivalent La3+ and two equivalent Cu2+ atoms to form a mixture of corner, edge, and face-sharing NLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a 5-coordinate geometry to four equivalent La3+ and one Cu2+ atom.

Publication Date:: 2018-12-27

Other Number(s):: mp-1147599

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; Cl-Cu-La-N; La2Cu(NCl)2; crystal structure

OSTI Identifier:: 1719631

DOI:: https://doi.org/10.17188/1719631

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                    Materials Data on La2Cu(NCl)2 by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1719631.

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                    Materials Data on La2Cu(NCl)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1719631

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                    2018.  
"Materials Data on La2Cu(NCl)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1719631.  https://www.osti.gov/servlets/purl/1719631. Pub date:Thu Dec 27 04:00:00 UTC 2018

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@article{osti_1719631,

  title        = {Materials Data on La2Cu(NCl)2 by Materials Project},

  
  abstractNote = {La2Cu(NCl)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two La2Cu(NCl)2 sheets oriented in the (0, 0, 1) direction. La3+ is bonded in a 8-coordinate geometry to four equivalent N3- and four equivalent Cl1- atoms. All La–N bond lengths are 2.56 Å. All La–Cl bond lengths are 3.16 Å. Cu2+ is bonded in a distorted square co-planar geometry to four equivalent N3- and two equivalent Cl1- atoms. All Cu–N bond lengths are 2.00 Å. Both Cu–Cl bond lengths are 3.01 Å. N3- is bonded to four equivalent La3+ and two equivalent Cu2+ atoms to form a mixture of corner, edge, and face-sharing NLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a 5-coordinate geometry to four equivalent La3+ and one Cu2+ atom.},

  doi          = {10.17188/1719631},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2018},

  month        = {12}

}

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DOI: https://doi.org/10.17188/1719631

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