Materials Data on K5CuCO5 by Materials Project

doi:10.17188/1744696

Title: Materials Data on K5CuCO5 by Materials Project

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Abstract

K5CuCO5 crystallizes in the orthorhombic Aem2 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are two shorter (2.64 Å) and one longer (2.97 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.18 Å. In the third K1+ site, K1+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.60–2.95 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.07 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.81 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to six K1+ and one C4+ atom. In themore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1224071

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; K5CuCO5; C-Cu-K-O

OSTI Identifier:: 1744696

DOI:: https://doi.org/10.17188/1744696

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                    The Materials Project. Materials Data on K5CuCO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1744696.

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                    The Materials Project. Materials Data on K5CuCO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1744696

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                    The Materials Project. 2020.  
"Materials Data on K5CuCO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1744696.  https://www.osti.gov/servlets/purl/1744696. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1744696,

  title        = {Materials Data on K5CuCO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K5CuCO5 crystallizes in the orthorhombic Aem2 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are two shorter (2.64 Å) and one longer (2.97 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.18 Å. In the third K1+ site, K1+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.60–2.95 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.07 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.81 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to six K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one C4+ atom. In the third O2- site, O2- is bonded to five K1+ and one Cu1+ atom to form distorted corner-sharing OK5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–24°.},

  doi          = {10.17188/1744696},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1744696

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