Materials Data on Sc2NCl2 by Materials Project

doi:10.17188/1202579

Title: Materials Data on Sc2NCl2 by Materials Project

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Abstract

Sc2NCl2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Sc2NCl2 sheet oriented in the (0, 0, 1) direction. Sc+2.50+ is bonded to three equivalent N3- and three equivalent Cl1- atoms to form a mixture of edge and corner-sharing ScN3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–N bond lengths are 2.28 Å. All Sc–Cl bond lengths are 2.58 Å. N3- is bonded to six equivalent Sc+2.50+ atoms to form edge-sharing NSc6 octahedra. Cl1- is bonded in a 3-coordinate geometry to three equivalent Sc+2.50+ atoms.

Publication Date:: 2020-07-18

Other Number(s):: mp-28480

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-N-Sc; Sc2NCl2; crystal structure

OSTI Identifier:: 1202579

DOI:: https://doi.org/10.17188/1202579

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                    Materials Data on Sc2NCl2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202579.

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                    Materials Data on Sc2NCl2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202579

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                    2020.  
"Materials Data on Sc2NCl2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202579.  https://www.osti.gov/servlets/purl/1202579. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1202579,

  title        = {Materials Data on Sc2NCl2 by Materials Project},

  
  abstractNote = {Sc2NCl2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Sc2NCl2 sheet oriented in the (0, 0, 1) direction. Sc+2.50+ is bonded to three equivalent N3- and three equivalent Cl1- atoms to form a mixture of edge and corner-sharing ScN3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–N bond lengths are 2.28 Å. All Sc–Cl bond lengths are 2.58 Å. N3- is bonded to six equivalent Sc+2.50+ atoms to form edge-sharing NSc6 octahedra. Cl1- is bonded in a 3-coordinate geometry to three equivalent Sc+2.50+ atoms.},

  doi          = {10.17188/1202579},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1202579

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