Materials Data on Cs2NaNdBr6 by Materials Project

doi:10.17188/1652175

Title: Materials Data on Cs2NaNdBr6 by Materials Project

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Abstract

Cs2NaNdBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent NaBr6 octahedra, and faces with four equivalent NdBr6 octahedra. All Cs–Br bond lengths are 4.13 Å. Na1+ is bonded to six equivalent Br1- atoms to form NaBr6 octahedra that share corners with six equivalent NdBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Br bond lengths are 2.95 Å. Nd3+ is bonded to six equivalent Br1- atoms to form NdBr6 octahedra that share corners with six equivalent NaBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nd–Br bond lengths are 2.89 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Nd3+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-21

Other Number(s):: mp-1112145

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; Cs2NaNdBr6; Br-Cs-Na-Nd

OSTI Identifier:: 1652175

DOI:: https://doi.org/10.17188/1652175

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                    The Materials Project. Materials Data on Cs2NaNdBr6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1652175.

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                    The Materials Project. Materials Data on Cs2NaNdBr6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1652175

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                    The Materials Project. 2020.  
"Materials Data on Cs2NaNdBr6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1652175.  https://www.osti.gov/servlets/purl/1652175. Pub date:Tue Jul 21 00:00:00 EDT 2020

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@article{osti_1652175,

  title        = {Materials Data on Cs2NaNdBr6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2NaNdBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent NaBr6 octahedra, and faces with four equivalent NdBr6 octahedra. All Cs–Br bond lengths are 4.13 Å. Na1+ is bonded to six equivalent Br1- atoms to form NaBr6 octahedra that share corners with six equivalent NdBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Br bond lengths are 2.95 Å. Nd3+ is bonded to six equivalent Br1- atoms to form NdBr6 octahedra that share corners with six equivalent NaBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nd–Br bond lengths are 2.89 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Nd3+ atom.},

  doi          = {10.17188/1652175},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1652175

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