Materials Data on K3ClO by Materials Project

doi:10.17188/1276394

Title: Materials Data on K3ClO by Materials Project

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Abstract

K3OCl is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to two equivalent O2- and two equivalent Cl1- atoms. Both K–O bond lengths are 2.64 Å. There are one shorter (3.26 Å) and one longer (3.40 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to two equivalent O2- and three equivalent Cl1- atoms. Both K–O bond lengths are 2.65 Å. There are a spread of K–Cl bond distances ranging from 3.25–3.69 Å. O2- is bonded to six K1+ atoms to form corner-sharing OK6 octahedra. The corner-sharing octahedra tilt angles range from 19–23°. Cl1- is bonded in a 8-coordinate geometry to eight K1+ atoms.

Authors:: The Materials Project

Publication Date:: Fri Jul 24 00:00:00 EDT 2020

Other Number(s):: mp-572291

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; K3ClO; Cl-K-O

OSTI Identifier:: 1276394

DOI:: https://doi.org/10.17188/1276394

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                    The Materials Project. Materials Data on K3ClO by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276394.

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                    The Materials Project. Materials Data on K3ClO by Materials Project.  United States.  doi:https://doi.org/10.17188/1276394

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                    The Materials Project. 2020.  
"Materials Data on K3ClO by Materials Project".  United States.  doi:https://doi.org/10.17188/1276394.  https://www.osti.gov/servlets/purl/1276394. Pub date:Fri Jul 24 00:00:00 EDT 2020

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@article{osti_1276394,

  title        = {Materials Data on K3ClO by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K3OCl is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to two equivalent O2- and two equivalent Cl1- atoms. Both K–O bond lengths are 2.64 Å. There are one shorter (3.26 Å) and one longer (3.40 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to two equivalent O2- and three equivalent Cl1- atoms. Both K–O bond lengths are 2.65 Å. There are a spread of K–Cl bond distances ranging from 3.25–3.69 Å. O2- is bonded to six K1+ atoms to form corner-sharing OK6 octahedra. The corner-sharing octahedra tilt angles range from 19–23°. Cl1- is bonded in a 8-coordinate geometry to eight K1+ atoms.},

  doi          = {10.17188/1276394},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 24 00:00:00 EDT 2020},

  month        = {Fri Jul 24 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1276394

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