Materials Data on CaCO3 by Materials Project

doi:10.17188/1267326

Title: Materials Data on CaCO3 by Materials Project

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Abstract

CaCO3 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.80 Å. C4+ is bonded to four O2- atoms to form corner-sharing CO4 tetrahedra. There is two shorter (1.35 Å) and two longer (1.49 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ca2+ and two equivalent C4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one C4+ atom.

Authors:: The Materials Project

Publication Date:: 2017-07-18

Other Number(s):: mp-548403

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; CaCO3; C-Ca-O

OSTI Identifier:: 1267326

DOI:: https://doi.org/10.17188/1267326

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                    The Materials Project. Materials Data on CaCO3 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1267326.

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                    The Materials Project. Materials Data on CaCO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1267326

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                    The Materials Project. 2017.  
"Materials Data on CaCO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1267326.  https://www.osti.gov/servlets/purl/1267326. Pub date:Tue Jul 18 00:00:00 EDT 2017

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@article{osti_1267326,

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

  author       = {The Materials Project},

  abstractNote = {CaCO3 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.80 Å. C4+ is bonded to four O2- atoms to form corner-sharing CO4 tetrahedra. There is two shorter (1.35 Å) and two longer (1.49 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ca2+ and two equivalent C4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one C4+ atom.},

  doi          = {10.17188/1267326},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1267326

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