Materials Data on Na2Cu(ICl)2 by Materials Project

doi:10.17188/1744799

Title: Materials Data on Na2Cu(ICl)2 by Materials Project

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Abstract

Na2Cu(ICl)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded to two equivalent I1- and four Cl1- atoms to form a mixture of edge and corner-sharing NaI2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Na–I bond lengths are 3.36 Å. All Na–Cl bond lengths are 2.67 Å. Cu2+ is bonded in a square co-planar geometry to four I1- atoms. All Cu–I bond lengths are 2.67 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a square co-planar geometry to two equivalent Na1+ and two equivalent Cu2+ atoms. In the second I1- site, I1- is bonded in a square co-planar geometry to two equivalent Na1+ and two equivalent Cu2+ atoms. Both I–Na bond lengths are 3.36 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a square co-planar geometry to four equivalent Na1+ atoms. In the second Cl1- site, Cl1- is bonded in a square co-planar geometry to four equivalent Na1+ atoms.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1147764

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; Na2Cu(ICl)2; Cl-Cu-I-Na

OSTI Identifier:: 1744799

DOI:: https://doi.org/10.17188/1744799

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                    The Materials Project. Materials Data on Na2Cu(ICl)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1744799.

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                    The Materials Project. Materials Data on Na2Cu(ICl)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1744799

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                    The Materials Project. 2020.  
"Materials Data on Na2Cu(ICl)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1744799.  https://www.osti.gov/servlets/purl/1744799. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1744799,

  title        = {Materials Data on Na2Cu(ICl)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na2Cu(ICl)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded to two equivalent I1- and four Cl1- atoms to form a mixture of edge and corner-sharing NaI2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Na–I bond lengths are 3.36 Å. All Na–Cl bond lengths are 2.67 Å. Cu2+ is bonded in a square co-planar geometry to four I1- atoms. All Cu–I bond lengths are 2.67 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a square co-planar geometry to two equivalent Na1+ and two equivalent Cu2+ atoms. In the second I1- site, I1- is bonded in a square co-planar geometry to two equivalent Na1+ and two equivalent Cu2+ atoms. Both I–Na bond lengths are 3.36 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a square co-planar geometry to four equivalent Na1+ atoms. In the second Cl1- site, Cl1- is bonded in a square co-planar geometry to four equivalent Na1+ atoms.},

  doi          = {10.17188/1744799},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1744799

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