Materials Data on CuCO3 by Materials Project

doi:10.17188/1291666

Title: Materials Data on CuCO3 by Materials Project

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Abstract

CuCO3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- atoms to form distorted corner-sharing CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.09 Å. In the second Cu2+ site, Cu2+ is bonded to four O2- atoms to form distorted corner-sharing CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.08 Å. In the third Cu2+ site, Cu2+ is bonded to four O2- atoms to form distorted corner-sharing CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.08 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.29 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.29 Å. There are nine inequivalent O2- sites. Inmore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-760536

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; CuCO3; C-Cu-O

OSTI Identifier:: 1291666

DOI:: https://doi.org/10.17188/1291666

Citation Formats


                    The Materials Project. Materials Data on CuCO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1291666.

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                    The Materials Project. Materials Data on CuCO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1291666

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                    The Materials Project. 2020.  
"Materials Data on CuCO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1291666.  https://www.osti.gov/servlets/purl/1291666. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1291666,

  title        = {Materials Data on CuCO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuCO3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- atoms to form distorted corner-sharing CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.09 Å. In the second Cu2+ site, Cu2+ is bonded to four O2- atoms to form distorted corner-sharing CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.08 Å. In the third Cu2+ site, Cu2+ is bonded to four O2- atoms to form distorted corner-sharing CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.08 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.29 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.29 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one C4+ atom.},

  doi          = {10.17188/1291666},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1291666

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Materials Data on CuCO3 by Materials Project

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CuCO3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cu2+ is bonded to five O2- atoms to form edge-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.98–2.22 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.33 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu2+ and one C4+ atom. In the second O2- site, O2- is bonded inmore »« less
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CuCO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded to four O2- atoms to form distorted edge-sharing CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 1.87–2.29 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one C4+ atom. In the second O2- site, O2- is bonded in amore »« less
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CuCO3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two CuCO3 sheets oriented in the (0, 0, 1) direction. Cu2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.01 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one C4+ atom.more »« less
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