Materials Data on CsAuCl3 by Materials Project

doi:10.17188/1199177

Title: Materials Data on CsAuCl3 by Materials Project

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Abstract

CsAuCl3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-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, and faces with eight equivalent AuCl6 octahedra. All Cs–Cl bond lengths are 3.68 Å. Au2+ is bonded to six equivalent Cl1- atoms to form AuCl6 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 Au–Cl bond lengths are 2.60 Å. Cl1- is bonded to four equivalent Cs1+ and two equivalent Au2+ atoms to form a mixture of distorted edge, face, and corner-sharing ClCs4Au2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-23026

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; CsAuCl3; Au-Cl-Cs

OSTI Identifier:: 1199177

DOI:: https://doi.org/10.17188/1199177

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                    The Materials Project. Materials Data on CsAuCl3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199177.

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                    The Materials Project. Materials Data on CsAuCl3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199177

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                    The Materials Project. 2020.  
"Materials Data on CsAuCl3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199177.  https://www.osti.gov/servlets/purl/1199177. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1199177,

  title        = {Materials Data on CsAuCl3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsAuCl3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-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, and faces with eight equivalent AuCl6 octahedra. All Cs–Cl bond lengths are 3.68 Å. Au2+ is bonded to six equivalent Cl1- atoms to form AuCl6 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 Au–Cl bond lengths are 2.60 Å. Cl1- is bonded to four equivalent Cs1+ and two equivalent Au2+ atoms to form a mixture of distorted edge, face, and corner-sharing ClCs4Au2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.},

  doi          = {10.17188/1199177},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1199177

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