Materials Data on NaLiICl by Materials Project

doi:10.17188/1274575

Title: Materials Data on NaLiICl by Materials Project

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Abstract

NaLiICl is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded to two equivalent I1- and four equivalent Cl1- atoms to form NaI2Cl4 octahedra that share corners with six equivalent NaI2Cl4 octahedra, edges with four equivalent NaI2Cl4 octahedra, and edges with eight equivalent LiI4Cl2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Na–I bond lengths are 3.11 Å. All Na–Cl bond lengths are 2.89 Å. Li1+ is bonded to four equivalent I1- and two equivalent Cl1- atoms to form LiI4Cl2 octahedra that share corners with six equivalent LiI4Cl2 octahedra, edges with four equivalent LiI4Cl2 octahedra, and edges with eight equivalent NaI2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–I bond lengths are 2.89 Å. Both Li–Cl bond lengths are 3.11 Å. I1- is bonded to two equivalent Na1+ and four equivalent Li1+ atoms to form INa2Li4 octahedra that share corners with six equivalent INa2Li4 octahedra, edges with four equivalent INa2Li4 octahedra, and edges with eight equivalent ClNa4Li2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded to four equivalent Na1+ and two equivalent Li1+ atoms to form ClNa4Li2 octahedra that share corners with six equivalent ClNa4Li2more »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1002069

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; NaLiICl; Cl-I-Li-Na

OSTI Identifier:: 1274575

DOI:: https://doi.org/10.17188/1274575

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                    The Materials Project. Materials Data on NaLiICl by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274575.

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                    The Materials Project. Materials Data on NaLiICl by Materials Project.  United States.  doi:https://doi.org/10.17188/1274575

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                    The Materials Project. 2020.  
"Materials Data on NaLiICl by Materials Project".  United States.  doi:https://doi.org/10.17188/1274575.  https://www.osti.gov/servlets/purl/1274575. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1274575,

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

  author       = {The Materials Project},

  abstractNote = {NaLiICl is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded to two equivalent I1- and four equivalent Cl1- atoms to form NaI2Cl4 octahedra that share corners with six equivalent NaI2Cl4 octahedra, edges with four equivalent NaI2Cl4 octahedra, and edges with eight equivalent LiI4Cl2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Na–I bond lengths are 3.11 Å. All Na–Cl bond lengths are 2.89 Å. Li1+ is bonded to four equivalent I1- and two equivalent Cl1- atoms to form LiI4Cl2 octahedra that share corners with six equivalent LiI4Cl2 octahedra, edges with four equivalent LiI4Cl2 octahedra, and edges with eight equivalent NaI2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–I bond lengths are 2.89 Å. Both Li–Cl bond lengths are 3.11 Å. I1- is bonded to two equivalent Na1+ and four equivalent Li1+ atoms to form INa2Li4 octahedra that share corners with six equivalent INa2Li4 octahedra, edges with four equivalent INa2Li4 octahedra, and edges with eight equivalent ClNa4Li2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded to four equivalent Na1+ and two equivalent Li1+ atoms to form ClNa4Li2 octahedra that share corners with six equivalent ClNa4Li2 octahedra, edges with four equivalent ClNa4Li2 octahedra, and edges with eight equivalent INa2Li4 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1274575},

  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/10.17188/1274575

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