Materials Data on K2NaTaI6 by Materials Project

doi:10.17188/1711544

Title: Materials Data on K2NaTaI6 by Materials Project

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Abstract

K2NaTaI6 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 NaI6 octahedra, and faces with four equivalent TaI6 octahedra. All K–I bond lengths are 4.21 Å. Na1+ is bonded to six equivalent I1- atoms to form NaI6 octahedra that share corners with six equivalent TaI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–I bond lengths are 3.12 Å. Ta3+ is bonded to six equivalent I1- atoms to form TaI6 octahedra that share corners with six equivalent NaI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–I bond lengths are 2.84 Å. I1- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one Ta3+ atom.

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1111221

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; K2NaTaI6; I-K-Na-Ta

OSTI Identifier:: 1711544

DOI:: https://doi.org/10.17188/1711544

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                    The Materials Project. Materials Data on K2NaTaI6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1711544.

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                    The Materials Project. Materials Data on K2NaTaI6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1711544

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                    The Materials Project. 2020.  
"Materials Data on K2NaTaI6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1711544.  https://www.osti.gov/servlets/purl/1711544. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1711544,

  title        = {Materials Data on K2NaTaI6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2NaTaI6 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 NaI6 octahedra, and faces with four equivalent TaI6 octahedra. All K–I bond lengths are 4.21 Å. Na1+ is bonded to six equivalent I1- atoms to form NaI6 octahedra that share corners with six equivalent TaI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–I bond lengths are 3.12 Å. Ta3+ is bonded to six equivalent I1- atoms to form TaI6 octahedra that share corners with six equivalent NaI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–I bond lengths are 2.84 Å. I1- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one Ta3+ atom.},

  doi          = {10.17188/1711544},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1711544

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