Materials Data on K2InHgF6 by Materials Project

doi:10.17188/1676702

Title: Materials Data on K2InHgF6 by Materials Project

Abstract

K2HgInF6 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 F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent HgF6 octahedra, and faces with four equivalent InF6 octahedra. All K–F bond lengths are 3.28 Å. Hg2+ is bonded to six equivalent F1- atoms to form HgF6 octahedra that share corners with six equivalent InF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–F bond lengths are 2.51 Å. In2+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent HgF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–F bond lengths are 2.11 Å. F1- is bonded in a 2-coordinate geometry to four equivalent K1+, one Hg2+, and one In2+ atom.

Publication Date:: 2020-05-02

Other Number(s):: mp-1112199

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; K2InHgF6; F-Hg-In-K

OSTI Identifier:: 1676702

DOI:: https://doi.org/10.17188/1676702

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                    The Materials Project. Materials Data on K2InHgF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1676702.

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                    The Materials Project. Materials Data on K2InHgF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1676702

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                    The Materials Project. 2020.  
"Materials Data on K2InHgF6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1676702.  https://www.osti.gov/servlets/purl/1676702. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1676702,

  title        = {Materials Data on K2InHgF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2HgInF6 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 F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent HgF6 octahedra, and faces with four equivalent InF6 octahedra. All K–F bond lengths are 3.28 Å. Hg2+ is bonded to six equivalent F1- atoms to form HgF6 octahedra that share corners with six equivalent InF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–F bond lengths are 2.51 Å. In2+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent HgF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–F bond lengths are 2.11 Å. F1- is bonded in a 2-coordinate geometry to four equivalent K1+, one Hg2+, and one In2+ atom.},

  doi          = {10.17188/1676702},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)