Materials Data on BaCO3 by Materials Project

doi:10.17188/1206739

Title: Materials Data on BaCO3 by Materials Project

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Abstract

BaCO3 is Potassium chlorate structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.89 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one C4+ atom.

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-34195

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; BaCO3; Ba-C-O

OSTI Identifier:: 1206739

DOI:: https://doi.org/10.17188/1206739

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                    The Materials Project. Materials Data on BaCO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1206739.

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                    The Materials Project. Materials Data on BaCO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1206739

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                    The Materials Project. 2020.  
"Materials Data on BaCO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1206739.  https://www.osti.gov/servlets/purl/1206739. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1206739,

  title        = {Materials Data on BaCO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaCO3 is Potassium chlorate structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.89 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one C4+ atom.},

  doi          = {10.17188/1206739},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1206739

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Materials Data on BaCO3 by Materials Project

Dataset The Materials Project

BaCO3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.77 Å) and six longer (2.91 Å) Ba–O bond lengths. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one C4+ atom.
Materials Data on BaCO3 by Materials Project

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BaCO3 is Potassium chlorate structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.08 Å. 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one C4+ atom. In the second O2- site, O2- ismore »« less
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Materials Data on BaCO3 by Materials Project

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BaCO3 is Calcite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted corner-sharing BaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–68°. There are a spread of Ba–O bond distances ranging from 2.71–2.76 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted corner-sharing BaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–68°. There are a spread of Ba–O bond distances ranging from 2.70–2.77 Å. There aremore »« less
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Dataset The Materials Project

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