Materials Data on Na2BrCl by Materials Project

doi:10.17188/1652653

Title: Materials Data on Na2BrCl by Materials Project

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Abstract

Na2BrCl is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to three equivalent Br1- and three equivalent Cl1- atoms to form a mixture of edge and corner-sharing NaBr3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Br bond lengths are 2.98 Å. All Na–Cl bond lengths are 2.89 Å. Br1- is bonded to six equivalent Na1+ atoms to form BrNa6 octahedra that share corners with six equivalent ClNa6 octahedra, edges with six equivalent BrNa6 octahedra, and edges with six equivalent ClNa6 octahedra. The corner-sharing octahedral tilt angles are 2°. Cl1- is bonded to six equivalent Na1+ atoms to form ClNa6 octahedra that share corners with six equivalent BrNa6 octahedra, edges with six equivalent BrNa6 octahedra, and edges with six equivalent ClNa6 octahedra. The corner-sharing octahedral tilt angles are 2°.

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-1221385

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; Na2BrCl; Br-Cl-Na

OSTI Identifier:: 1652653

DOI:: https://doi.org/10.17188/1652653

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                    The Materials Project. Materials Data on Na2BrCl by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1652653.

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                    The Materials Project. Materials Data on Na2BrCl by Materials Project.  United States.  doi:https://doi.org/10.17188/1652653

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                    The Materials Project. 2020.  
"Materials Data on Na2BrCl by Materials Project".  United States.  doi:https://doi.org/10.17188/1652653.  https://www.osti.gov/servlets/purl/1652653. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1652653,

  title        = {Materials Data on Na2BrCl by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na2BrCl is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to three equivalent Br1- and three equivalent Cl1- atoms to form a mixture of edge and corner-sharing NaBr3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Br bond lengths are 2.98 Å. All Na–Cl bond lengths are 2.89 Å. Br1- is bonded to six equivalent Na1+ atoms to form BrNa6 octahedra that share corners with six equivalent ClNa6 octahedra, edges with six equivalent BrNa6 octahedra, and edges with six equivalent ClNa6 octahedra. The corner-sharing octahedral tilt angles are 2°. Cl1- is bonded to six equivalent Na1+ atoms to form ClNa6 octahedra that share corners with six equivalent BrNa6 octahedra, edges with six equivalent BrNa6 octahedra, and edges with six equivalent ClNa6 octahedra. The corner-sharing octahedral tilt angles are 2°.},

  doi          = {10.17188/1652653},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1652653

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