Materials Data on K2ScHgCl6 by Materials Project

doi:10.17188/1726941

Title: Materials Data on K2ScHgCl6 by Materials Project

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Abstract

K2ScHgCl6 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 Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent ScCl6 octahedra, and faces with four equivalent HgCl6 octahedra. All K–Cl bond lengths are 3.82 Å. Sc2+ is bonded to six equivalent Cl1- atoms to form ScCl6 octahedra that share corners with six equivalent HgCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Cl bond lengths are 2.50 Å. Hg2+ is bonded to six equivalent Cl1- atoms to form HgCl6 octahedra that share corners with six equivalent ScCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Cl bond lengths are 2.90 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Sc2+, and one Hg2+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1111990

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; K2ScHgCl6; Cl-Hg-K-Sc

OSTI Identifier:: 1726941

DOI:: https://doi.org/10.17188/1726941

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                    The Materials Project. Materials Data on K2ScHgCl6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1726941.

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                    The Materials Project. Materials Data on K2ScHgCl6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1726941

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                    The Materials Project. 2020.  
"Materials Data on K2ScHgCl6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1726941.  https://www.osti.gov/servlets/purl/1726941. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1726941,

  title        = {Materials Data on K2ScHgCl6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2ScHgCl6 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 Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent ScCl6 octahedra, and faces with four equivalent HgCl6 octahedra. All K–Cl bond lengths are 3.82 Å. Sc2+ is bonded to six equivalent Cl1- atoms to form ScCl6 octahedra that share corners with six equivalent HgCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Cl bond lengths are 2.50 Å. Hg2+ is bonded to six equivalent Cl1- atoms to form HgCl6 octahedra that share corners with six equivalent ScCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Cl bond lengths are 2.90 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Sc2+, and one Hg2+ atom.},

  doi          = {10.17188/1726941},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1726941

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