Materials Data on KYbI3 by Materials Project

doi:10.17188/1687987

Title: Materials Data on KYbI3 by Materials Project

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Abstract

KYbI3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.57–4.04 Å. Yb2+ is bonded to six I1- atoms to form a mixture of corner and edge-sharing YbI6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are four shorter (3.15 Å) and two longer (3.16 Å) Yb–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Yb2+ atoms. In the second I1- site, I1- is bonded to two equivalent K1+ and two equivalent Yb2+ atoms to form distorted corner-sharing IK2Yb2 tetrahedra.

Authors:: The Materials Project

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

Other Number(s):: mp-1206621

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; KYbI3; I-K-Yb

OSTI Identifier:: 1687987

DOI:: https://doi.org/10.17188/1687987

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                    The Materials Project. Materials Data on KYbI3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1687987.

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                    The Materials Project. Materials Data on KYbI3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1687987

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                    The Materials Project. 2020.  
"Materials Data on KYbI3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1687987.  https://www.osti.gov/servlets/purl/1687987. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1687987,

  title        = {Materials Data on KYbI3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KYbI3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.57–4.04 Å. Yb2+ is bonded to six I1- atoms to form a mixture of corner and edge-sharing YbI6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are four shorter (3.15 Å) and two longer (3.16 Å) Yb–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Yb2+ atoms. In the second I1- site, I1- is bonded to two equivalent K1+ and two equivalent Yb2+ atoms to form distorted corner-sharing IK2Yb2 tetrahedra.},

  doi          = {10.17188/1687987},

  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/10.17188/1687987

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