Materials Data on K2HgAsI6 by Materials Project

doi:10.17188/1656434

Title: Materials Data on K2HgAsI6 by Materials Project

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Abstract

K2HgAsI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent I1- atoms to form KI12 cuboctahedra that share corners with twelve equivalent KI12 cuboctahedra, faces with six equivalent KI12 cuboctahedra, faces with four equivalent HgI6 octahedra, and faces with four equivalent AsI6 octahedra. All K–I bond lengths are 4.23 Å. Hg2+ is bonded to six equivalent I1- atoms to form HgI6 octahedra that share corners with six equivalent AsI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–I bond lengths are 3.09 Å. As2+ is bonded to six equivalent I1- atoms to form AsI6 octahedra that share corners with six equivalent HgI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–I bond lengths are 2.89 Å. I1- is bonded in a distorted linear geometry to four equivalent K1+, one Hg2+, and one As2+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1112032

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; K2HgAsI6; As-Hg-I-K

OSTI Identifier:: 1656434

DOI:: https://doi.org/10.17188/1656434

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                    The Materials Project. Materials Data on K2HgAsI6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1656434.

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                    The Materials Project. Materials Data on K2HgAsI6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1656434

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                    The Materials Project. 2020.  
"Materials Data on K2HgAsI6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1656434.  https://www.osti.gov/servlets/purl/1656434. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1656434,

  title        = {Materials Data on K2HgAsI6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2HgAsI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent I1- atoms to form KI12 cuboctahedra that share corners with twelve equivalent KI12 cuboctahedra, faces with six equivalent KI12 cuboctahedra, faces with four equivalent HgI6 octahedra, and faces with four equivalent AsI6 octahedra. All K–I bond lengths are 4.23 Å. Hg2+ is bonded to six equivalent I1- atoms to form HgI6 octahedra that share corners with six equivalent AsI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–I bond lengths are 3.09 Å. As2+ is bonded to six equivalent I1- atoms to form AsI6 octahedra that share corners with six equivalent HgI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–I bond lengths are 2.89 Å. I1- is bonded in a distorted linear geometry to four equivalent K1+, one Hg2+, and one As2+ atom.},

  doi          = {10.17188/1656434},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1656434

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