Materials Data on K2Cu(CO3)2 by Materials Project

doi:10.17188/1266501

Title: Materials Data on K2Cu(CO3)2 by Materials Project

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Abstract

K2Cu(CO3)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. K1+ is bonded to eight O2- atoms to form a mixture of distorted edge and corner-sharing KO8 hexagonal bipyramids. There are a spread of K–O bond distances ranging from 2.73–3.23 Å. Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.97 Å) Cu–O bond length. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.32 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Cu2+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+, one Cu2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C4+ atom.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-542332

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; K2Cu(CO3)2; C-Cu-K-O

OSTI Identifier:: 1266501

DOI:: https://doi.org/10.17188/1266501

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                    The Materials Project. Materials Data on K2Cu(CO3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1266501.

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                    The Materials Project. Materials Data on K2Cu(CO3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1266501

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                    The Materials Project. 2020.  
"Materials Data on K2Cu(CO3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1266501.  https://www.osti.gov/servlets/purl/1266501. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1266501,

  title        = {Materials Data on K2Cu(CO3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2Cu(CO3)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. K1+ is bonded to eight O2- atoms to form a mixture of distorted edge and corner-sharing KO8 hexagonal bipyramids. There are a spread of K–O bond distances ranging from 2.73–3.23 Å. Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.97 Å) Cu–O bond length. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.32 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Cu2+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+, one Cu2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C4+ atom.},

  doi          = {10.17188/1266501},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1266501

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