Materials Data on K3AuCl6 by Materials Project

doi:10.17188/1662827

Title: Materials Data on K3AuCl6 by Materials Project

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Abstract

K3AuCl6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent KCl6 octahedra, and faces with four equivalent AuCl6 octahedra. All K–Cl bond lengths are 3.87 Å. In the second K1+ site, K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 2.96 Å. Au3+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent KCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.51 Å. Cl1- is bonded in a linear geometry to five K1+ and one Au3+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-1111499

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; K3AuCl6; Au-Cl-K

OSTI Identifier:: 1662827

DOI:: https://doi.org/10.17188/1662827

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                    The Materials Project. Materials Data on K3AuCl6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1662827.

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                    The Materials Project. Materials Data on K3AuCl6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1662827

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                    The Materials Project. 2020.  
"Materials Data on K3AuCl6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1662827.  https://www.osti.gov/servlets/purl/1662827. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1662827,

  title        = {Materials Data on K3AuCl6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K3AuCl6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent KCl6 octahedra, and faces with four equivalent AuCl6 octahedra. All K–Cl bond lengths are 3.87 Å. In the second K1+ site, K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 2.96 Å. Au3+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent KCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.51 Å. Cl1- is bonded in a linear geometry to five K1+ and one Au3+ atom.},

  doi          = {10.17188/1662827},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1662827

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