Materials Data on CaH24C6(BrO3)2 by Materials Project

doi:10.17188/1730879

Title: Materials Data on CaH24C6(BrO3)2 by Materials Project

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Abstract

CaH24(CO)6(Br)2 crystallizes in the trigonal P-3 space group. The structure is zero-dimensional and consists of two hydrobromic acid molecules and one CaH24(CO)6 cluster. In the CaH24(CO)6 cluster, Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent CH3O tetrahedra. All Ca–O bond lengths are 2.37 Å. C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. There are four 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 C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. O2- is bonded in a 3-coordinate geometry to one Ca2+, one C2-, and one H1+ atom.

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1202638

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; CaH24C6(BrO3)2; Br-C-Ca-H-O

OSTI Identifier:: 1730879

DOI:: https://doi.org/10.17188/1730879

Citation Formats


                    The Materials Project. Materials Data on CaH24C6(BrO3)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1730879.

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                    The Materials Project. Materials Data on CaH24C6(BrO3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1730879

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                    The Materials Project. 2019.  
"Materials Data on CaH24C6(BrO3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1730879.  https://www.osti.gov/servlets/purl/1730879. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1730879,

  title        = {Materials Data on CaH24C6(BrO3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaH24(CO)6(Br)2 crystallizes in the trigonal P-3 space group. The structure is zero-dimensional and consists of two hydrobromic acid molecules and one CaH24(CO)6 cluster. In the CaH24(CO)6 cluster, Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent CH3O tetrahedra. All Ca–O bond lengths are 2.37 Å. C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. There are four 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 C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. O2- is bonded in a 3-coordinate geometry to one Ca2+, one C2-, and one H1+ atom.},

  doi          = {10.17188/1730879},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1730879

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