Materials Data on Cs2PrAuCl6 by Materials Project

doi:10.17188/1684535

Title: Materials Data on Cs2PrAuCl6 by Materials Project

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Abstract

Cs2PrAuCl6 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 Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent PrCl6 octahedra, and faces with four equivalent AuCl6 octahedra. All Cs–Cl bond lengths are 3.92 Å. Pr3+ is bonded to six equivalent Cl1- atoms to form PrCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pr–Cl bond lengths are 2.76 Å. Au1+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent PrCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.78 Å. Cl1- is bonded in a 6-coordinate geometry to four equivalent Cs1+, one Pr3+, and one Au1+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1113408

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; Cs2PrAuCl6; Au-Cl-Cs-Pr

OSTI Identifier:: 1684535

DOI:: https://doi.org/10.17188/1684535

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                    The Materials Project. Materials Data on Cs2PrAuCl6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1684535.

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                    The Materials Project. Materials Data on Cs2PrAuCl6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1684535

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                    The Materials Project. 2020.  
"Materials Data on Cs2PrAuCl6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1684535.  https://www.osti.gov/servlets/purl/1684535. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1684535,

  title        = {Materials Data on Cs2PrAuCl6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2PrAuCl6 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 Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent PrCl6 octahedra, and faces with four equivalent AuCl6 octahedra. All Cs–Cl bond lengths are 3.92 Å. Pr3+ is bonded to six equivalent Cl1- atoms to form PrCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pr–Cl bond lengths are 2.76 Å. Au1+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent PrCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.78 Å. Cl1- is bonded in a 6-coordinate geometry to four equivalent Cs1+, one Pr3+, and one Au1+ atom.},

  doi          = {10.17188/1684535},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1684535

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