Materials Data on Cs2InAgI6 by Materials Project

doi:10.17188/1691092

Title: Materials Data on Cs2InAgI6 by Materials Project

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Abstract

Cs2AgInI6 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 I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent AgI6 octahedra, and faces with four equivalent InI6 octahedra. All Cs–I bond lengths are 4.25 Å. Ag1+ is bonded to six equivalent I1- atoms to form AgI6 octahedra that share corners with six equivalent InI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–I bond lengths are 3.03 Å. In3+ is bonded to six equivalent I1- atoms to form InI6 octahedra that share corners with six equivalent AgI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–I bond lengths are 2.98 Å. I1- is bonded to four equivalent Cs1+, one Ag1+, and one In3+ atom to form a mixture of distorted face, edge, and corner-sharing ICs4InAg octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1113565

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; Cs2InAgI6; Ag-Cs-I-In

OSTI Identifier:: 1691092

DOI:: https://doi.org/10.17188/1691092

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                    The Materials Project. Materials Data on Cs2InAgI6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1691092.

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                    The Materials Project. Materials Data on Cs2InAgI6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1691092

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                    The Materials Project. 2020.  
"Materials Data on Cs2InAgI6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1691092.  https://www.osti.gov/servlets/purl/1691092. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1691092,

  title        = {Materials Data on Cs2InAgI6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2AgInI6 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 I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent AgI6 octahedra, and faces with four equivalent InI6 octahedra. All Cs–I bond lengths are 4.25 Å. Ag1+ is bonded to six equivalent I1- atoms to form AgI6 octahedra that share corners with six equivalent InI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–I bond lengths are 3.03 Å. In3+ is bonded to six equivalent I1- atoms to form InI6 octahedra that share corners with six equivalent AgI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–I bond lengths are 2.98 Å. I1- is bonded to four equivalent Cs1+, one Ag1+, and one In3+ atom to form a mixture of distorted face, edge, and corner-sharing ICs4InAg octahedra. The corner-sharing octahedra tilt angles range from 0–60°.},

  doi          = {10.17188/1691092},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1691092

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