Materials Data on Na2LiLuCl6 by Materials Project

doi:10.17188/1746926

Title: Materials Data on Na2LiLuCl6 by Materials Project

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Abstract

Na2LiLuCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent Cl1- atoms to form distorted NaCl12 cuboctahedra that share corners with twelve equivalent NaCl12 cuboctahedra, faces with six equivalent NaCl12 cuboctahedra, faces with four equivalent LiCl6 octahedra, and faces with four equivalent LuCl6 octahedra. All Na–Cl bond lengths are 3.59 Å. Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent LuCl6 octahedra and faces with eight equivalent NaCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.52 Å. Lu3+ is bonded to six equivalent Cl1- atoms to form LuCl6 octahedra that share corners with six equivalent LiCl6 octahedra and faces with eight equivalent NaCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–Cl bond lengths are 2.56 Å. Cl1- is bonded in a linear geometry to four equivalent Na1+, one Li1+, and one Lu3+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1113316

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; Na2LiLuCl6; Cl-Li-Lu-Na

OSTI Identifier:: 1746926

DOI:: https://doi.org/10.17188/1746926

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                    The Materials Project. Materials Data on Na2LiLuCl6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1746926.

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                    The Materials Project. Materials Data on Na2LiLuCl6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1746926

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                    The Materials Project. 2020.  
"Materials Data on Na2LiLuCl6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1746926.  https://www.osti.gov/servlets/purl/1746926. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1746926,

  title        = {Materials Data on Na2LiLuCl6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na2LiLuCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent Cl1- atoms to form distorted NaCl12 cuboctahedra that share corners with twelve equivalent NaCl12 cuboctahedra, faces with six equivalent NaCl12 cuboctahedra, faces with four equivalent LiCl6 octahedra, and faces with four equivalent LuCl6 octahedra. All Na–Cl bond lengths are 3.59 Å. Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent LuCl6 octahedra and faces with eight equivalent NaCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.52 Å. Lu3+ is bonded to six equivalent Cl1- atoms to form LuCl6 octahedra that share corners with six equivalent LiCl6 octahedra and faces with eight equivalent NaCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–Cl bond lengths are 2.56 Å. Cl1- is bonded in a linear geometry to four equivalent Na1+, one Li1+, and one Lu3+ atom.},

  doi          = {10.17188/1746926},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1746926

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