Materials Data on Ba3(ClO)2 by Materials Project

doi:10.17188/1752692

Title: Materials Data on Ba3(ClO)2 by Materials Project

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Abstract

Ba3(OCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to two equivalent O2- and four equivalent Cl1- atoms to form distorted corner-sharing BaCl4O2 octahedra. The corner-sharing octahedral tilt angles are 60°. Both Ba–O bond lengths are 2.57 Å. There are two shorter (3.20 Å) and two longer (3.23 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to three equivalent O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.55–2.62 Å. There are one shorter (3.24 Å) and one longer (3.56 Å) Ba–Cl bond lengths. O2- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing OBa4 tetrahedra. Cl1- is bonded in a 4-coordinate geometry to four Ba2+ atoms.

Publication Date:: Thu Apr 30 04:00:00 UTC 2020

Other Number(s):: mp-1178551

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; Ba-Cl-O; Ba3(ClO)2; crystal structure

OSTI Identifier:: 1752692

DOI:: https://doi.org/10.17188/1752692

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                    Materials Data on Ba3(ClO)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1752692.

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                    Materials Data on Ba3(ClO)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1752692

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                    2020.  
"Materials Data on Ba3(ClO)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1752692.  https://www.osti.gov/servlets/purl/1752692. Pub date:Thu Apr 30 04:00:00 UTC 2020

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@article{osti_1752692,

  title        = {Materials Data on Ba3(ClO)2 by Materials Project},

  
  abstractNote = {Ba3(OCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to two equivalent O2- and four equivalent Cl1- atoms to form distorted corner-sharing BaCl4O2 octahedra. The corner-sharing octahedral tilt angles are 60°. Both Ba–O bond lengths are 2.57 Å. There are two shorter (3.20 Å) and two longer (3.23 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to three equivalent O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.55–2.62 Å. There are one shorter (3.24 Å) and one longer (3.56 Å) Ba–Cl bond lengths. O2- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing OBa4 tetrahedra. Cl1- is bonded in a 4-coordinate geometry to four Ba2+ atoms.},

  doi          = {10.17188/1752692},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 04:00:00 UTC 2020},

  month        = {Thu Apr 30 04:00:00 UTC 2020}

}

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DOI: https://doi.org/10.17188/1752692

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