Materials Data on KICl4O by Materials Project

doi:10.17188/1722236

Title: Materials Data on KICl4O by Materials Project

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Abstract

KOICl4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to two equivalent O2- and seven Cl1- atoms. There are one shorter (2.84 Å) and one longer (2.93 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.19–3.61 Å. O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and one Cl1- atom. The O–Cl bond length is 3.14 Å. I5+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of I–Cl bond distances ranging from 2.45–2.62 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one I5+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+, one O2-, and one I5+ atom. In the third Cl1- site, Cl1- is bonded to three equivalent K1+ and one I5+ atom to form a mixture of distorted corner and edge-sharing ClK3I trigonal pyramids. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one K1+ and one I5+ atom.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1192712

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; KICl4O; Cl-I-K-O

OSTI Identifier:: 1722236

DOI:: https://doi.org/10.17188/1722236

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                    The Materials Project. Materials Data on KICl4O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1722236.

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                    The Materials Project. Materials Data on KICl4O by Materials Project.  United States.  doi:https://doi.org/10.17188/1722236

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                    The Materials Project. 2020.  
"Materials Data on KICl4O by Materials Project".  United States.  doi:https://doi.org/10.17188/1722236.  https://www.osti.gov/servlets/purl/1722236. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1722236,

  title        = {Materials Data on KICl4O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KOICl4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to two equivalent O2- and seven Cl1- atoms. There are one shorter (2.84 Å) and one longer (2.93 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.19–3.61 Å. O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and one Cl1- atom. The O–Cl bond length is 3.14 Å. I5+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of I–Cl bond distances ranging from 2.45–2.62 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one I5+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+, one O2-, and one I5+ atom. In the third Cl1- site, Cl1- is bonded to three equivalent K1+ and one I5+ atom to form a mixture of distorted corner and edge-sharing ClK3I trigonal pyramids. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one K1+ and one I5+ atom.},

  doi          = {10.17188/1722236},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1722236

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