Materials Data on K2CuS(ClO2)2 by Materials Project

doi:10.17188/1271564

Title: Materials Data on K2CuS(ClO2)2 by Materials Project

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Abstract

K2CuS(O2Cl)2 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 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of K–O bond distances ranging from 2.79–2.90 Å. There are a spread of K–Cl bond distances ranging from 3.20–3.28 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four equivalent O2- and two Cl1- atoms. There are two shorter (2.78 Å) and two longer (2.79 Å) K–O bond lengths. There are one shorter (3.23 Å) and one longer (3.26 Å) K–Cl bond lengths. Cu2+ is bonded in a 4-coordinate geometry to two O2- and two Cl1- atoms. There are one shorter (2.04 Å) and one longer (2.07 Å) Cu–O bond lengths. There are one shorter (2.24 Å) and one longer (2.26 Å) Cu–Cl bond lengths. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.47 Å) and two longer (1.52 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Cu2+, andmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-560601

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; K2CuS(ClO2)2; Cl-Cu-K-O-S

OSTI Identifier:: 1271564

DOI:: https://doi.org/10.17188/1271564

Citation Formats


                    The Materials Project. Materials Data on K2CuS(ClO2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1271564.

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                    The Materials Project. Materials Data on K2CuS(ClO2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1271564

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                    The Materials Project. 2020.  
"Materials Data on K2CuS(ClO2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1271564.  https://www.osti.gov/servlets/purl/1271564. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1271564,

  title        = {Materials Data on K2CuS(ClO2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2CuS(O2Cl)2 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 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of K–O bond distances ranging from 2.79–2.90 Å. There are a spread of K–Cl bond distances ranging from 3.20–3.28 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four equivalent O2- and two Cl1- atoms. There are two shorter (2.78 Å) and two longer (2.79 Å) K–O bond lengths. There are one shorter (3.23 Å) and one longer (3.26 Å) K–Cl bond lengths. Cu2+ is bonded in a 4-coordinate geometry to two O2- and two Cl1- atoms. There are one shorter (2.04 Å) and one longer (2.07 Å) Cu–O bond lengths. There are one shorter (2.24 Å) and one longer (2.26 Å) Cu–Cl bond lengths. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.47 Å) and two longer (1.52 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Cu2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Cu2+, and one S6+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Cu2+ atom.},

  doi          = {10.17188/1271564},

  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/10.17188/1271564

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