Materials Data on CaCO3 by Materials Project

doi:10.17188/1651769

Title: Materials Data on CaCO3 by Materials Project

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Abstract

CaCO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.61 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one C4+ atom.

Publication Date:: 2020-07-16

Other Number(s):: mp-1079918

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:: 1651769

DOI:: https://doi.org/10.17188/1651769

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                    Materials Data on CaCO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1651769.

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                    Materials Data on CaCO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1651769

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                    2020.  
"Materials Data on CaCO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1651769.  https://www.osti.gov/servlets/purl/1651769. Pub date:Thu Jul 16 04:00:00 UTC 2020

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@article{osti_1651769,

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

  
  abstractNote = {CaCO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.61 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one C4+ atom.},

  doi          = {10.17188/1651769},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1651769

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Materials Data on CaCO3 by Materials Project

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