Materials Data on Cs3ClO by Materials Project

doi:10.17188/1272342

Title: Materials Data on Cs3ClO by Materials Project

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Abstract

Cs3OCl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted single-bond geometry to one O2- and four equivalent Cl1- atoms. The Cs–O bond length is 2.71 Å. There are two shorter (3.64 Å) and two longer (3.65 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to three equivalent O2- and two equivalent Cl1- atoms. All Cs–O bond lengths are 2.99 Å. There are one shorter (3.95 Å) and one longer (4.04 Å) Cs–Cl bond lengths. In the third Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two equivalent O2- and three equivalent Cl1- atoms. Both Cs–O bond lengths are 2.94 Å. There are two shorter (3.76 Å) and one longer (3.77 Å) Cs–Cl bond lengths. O2- is bonded to six Cs1+ atoms to form edge-sharing OCs6 octahedra. Cl1- is bonded in a 9-coordinate geometry to nine Cs1+ atoms.

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-562420

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; Cs3ClO; Cl-Cs-O

OSTI Identifier:: 1272342

DOI:: https://doi.org/10.17188/1272342

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                    The Materials Project. Materials Data on Cs3ClO by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1272342.

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                    The Materials Project. Materials Data on Cs3ClO by Materials Project.  United States.  doi:https://doi.org/10.17188/1272342

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                    The Materials Project. 2020.  
"Materials Data on Cs3ClO by Materials Project".  United States.  doi:https://doi.org/10.17188/1272342.  https://www.osti.gov/servlets/purl/1272342. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1272342,

  title        = {Materials Data on Cs3ClO by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs3OCl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted single-bond geometry to one O2- and four equivalent Cl1- atoms. The Cs–O bond length is 2.71 Å. There are two shorter (3.64 Å) and two longer (3.65 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to three equivalent O2- and two equivalent Cl1- atoms. All Cs–O bond lengths are 2.99 Å. There are one shorter (3.95 Å) and one longer (4.04 Å) Cs–Cl bond lengths. In the third Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two equivalent O2- and three equivalent Cl1- atoms. Both Cs–O bond lengths are 2.94 Å. There are two shorter (3.76 Å) and one longer (3.77 Å) Cs–Cl bond lengths. O2- is bonded to six Cs1+ atoms to form edge-sharing OCs6 octahedra. Cl1- is bonded in a 9-coordinate geometry to nine Cs1+ atoms.},

  doi          = {10.17188/1272342},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1272342

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