Materials Data on K(Zr3I7)2 by Materials Project

doi:10.17188/1278070

Title: Materials Data on K(Zr3I7)2 by Materials Project

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Abstract

K(Zr3I7)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. K1+ is bonded in an octahedral geometry to six Zr+2.17+ atoms. There are two shorter (2.82 Å) and four longer (2.88 Å) K–Zr bond lengths. There are two inequivalent Zr+2.17+ sites. In the first Zr+2.17+ site, Zr+2.17+ is bonded to one K1+ and five I1- atoms to form a mixture of corner and edge-sharing ZrKI5 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. There are a spread of Zr–I bond distances ranging from 2.91–3.05 Å. In the second Zr+2.17+ site, Zr+2.17+ is bonded to one K1+ and five I1- atoms to form a mixture of corner and edge-sharing ZrKI5 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. There are a spread of Zr–I bond distances ranging from 2.93–3.13 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two equivalent Zr+2.17+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to three Zr+2.17+ atoms. In the third I1- site, I1- is bonded in an L-shaped geometry to two Zr+2.17+ atoms. In the fourth I1- site, I1- is bondedmore »« less

Authors:: The Materials Project

Publication Date:: Fri May 01 00:00:00 EDT 2020

Other Number(s):: mp-621932

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; K(Zr3I7)2; I-K-Zr

OSTI Identifier:: 1278070

DOI:: https://doi.org/10.17188/1278070

Citation Formats


                    The Materials Project. Materials Data on K(Zr3I7)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1278070.

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                    The Materials Project. Materials Data on K(Zr3I7)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1278070

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                    The Materials Project. 2020.  
"Materials Data on K(Zr3I7)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1278070.  https://www.osti.gov/servlets/purl/1278070. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1278070,

  title        = {Materials Data on K(Zr3I7)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K(Zr3I7)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. K1+ is bonded in an octahedral geometry to six Zr+2.17+ atoms. There are two shorter (2.82 Å) and four longer (2.88 Å) K–Zr bond lengths. There are two inequivalent Zr+2.17+ sites. In the first Zr+2.17+ site, Zr+2.17+ is bonded to one K1+ and five I1- atoms to form a mixture of corner and edge-sharing ZrKI5 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. There are a spread of Zr–I bond distances ranging from 2.91–3.05 Å. In the second Zr+2.17+ site, Zr+2.17+ is bonded to one K1+ and five I1- atoms to form a mixture of corner and edge-sharing ZrKI5 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. There are a spread of Zr–I bond distances ranging from 2.93–3.13 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two equivalent Zr+2.17+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to three Zr+2.17+ atoms. In the third I1- site, I1- is bonded in an L-shaped geometry to two Zr+2.17+ atoms. In the fourth I1- site, I1- is bonded in an L-shaped geometry to two equivalent Zr+2.17+ atoms. In the fifth I1- site, I1- is bonded in an L-shaped geometry to two Zr+2.17+ atoms.},

  doi          = {10.17188/1278070},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 00:00:00 EDT 2020},

  month        = {Fri May 01 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1278070

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