Materials Data on CaH12(BrO3)2 by Materials Project

doi:10.17188/1199879

Title: Materials Data on CaH12(BrO3)2 by Materials Project

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Abstract

Ca(H2O)6(Br)2 crystallizes in the trigonal P321 space group. The structure is one-dimensional and consists of two hydrobromic acid molecules and one Ca(H2O)6 ribbon oriented in the (0, 0, 1) direction. In the Ca(H2O)6 ribbon, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.45 Å) and six longer (2.64 Å) Ca–O bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Ca2+ and two equivalent H1+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-24044

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; CaH12(BrO3)2; Br-Ca-H-O

OSTI Identifier:: 1199879

DOI:: https://doi.org/10.17188/1199879

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                    The Materials Project. Materials Data on CaH12(BrO3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199879.

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                    The Materials Project. Materials Data on CaH12(BrO3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199879

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                    The Materials Project. 2020.  
"Materials Data on CaH12(BrO3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199879.  https://www.osti.gov/servlets/purl/1199879. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1199879,

  title        = {Materials Data on CaH12(BrO3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca(H2O)6(Br)2 crystallizes in the trigonal P321 space group. The structure is one-dimensional and consists of two hydrobromic acid molecules and one Ca(H2O)6 ribbon oriented in the (0, 0, 1) direction. In the Ca(H2O)6 ribbon, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.45 Å) and six longer (2.64 Å) Ca–O bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Ca2+ and two equivalent H1+ atoms.},

  doi          = {10.17188/1199879},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1199879

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