Materials Data on CaCO3 by Materials Project

doi:10.17188/1280051

Title: Materials Data on CaCO3 by Materials Project

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Abstract

CaCO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.19–3.00 Å. C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent O2- atoms. Both O–O bond lengths are 1.91 Å. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Ca2+ and one C4+ atom.

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-641635

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; C-Ca-O; CaCO3; crystal structure

OSTI Identifier:: 1280051

DOI:: https://doi.org/10.17188/1280051

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                    Materials Data on CaCO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1280051.

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                    Materials Data on CaCO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1280051

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                    2020.  
"Materials Data on CaCO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1280051.  https://www.osti.gov/servlets/purl/1280051. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1280051,

  title        = {Materials Data on CaCO3 by Materials Project},

  
  abstractNote = {CaCO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.19–3.00 Å. C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent O2- atoms. Both O–O bond lengths are 1.91 Å. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Ca2+ and one C4+ atom.},

  doi          = {10.17188/1280051},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1280051

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