Materials Data on Ba3(ClO)2 by Materials Project

doi:10.17188/1288776

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

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Abstract

Ba3(OCl)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to two equivalent O2- and five Cl1- atoms. Both Ba–O bond lengths are 2.45 Å. There are a spread of Ba–Cl bond distances ranging from 3.27–3.71 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to four equivalent O2- and three Cl1- atoms. There are two shorter (2.57 Å) and two longer (2.63 Å) Ba–O bond lengths. There are one shorter (3.57 Å) and two longer (3.71 Å) Ba–Cl bond lengths. In the third Ba2+ site, Ba2+ is bonded in a distorted L-shaped geometry to two equivalent O2- and two Cl1- atoms. Both Ba–O bond lengths are 2.39 Å. There are one shorter (3.40 Å) and one longer (3.45 Å) Ba–Cl bond lengths. O2- is bonded to four Ba2+ atoms to form a mixture of distorted corner and edge-sharing OBa4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry tomore » five Ba2+ atoms.« less

Authors:: The Materials Project

Publication Date:: 2017-07-21

Other Number(s):: mp-752693

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

OSTI Identifier:: 1288776

DOI:: https://doi.org/10.17188/1288776

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                    The Materials Project. Materials Data on Ba3(ClO)2 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1288776.

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                    The Materials Project. Materials Data on Ba3(ClO)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1288776

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                    The Materials Project. 2017.  
"Materials Data on Ba3(ClO)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1288776.  https://www.osti.gov/servlets/purl/1288776. Pub date:Fri Jul 21 00:00:00 EDT 2017

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@article{osti_1288776,

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

  author       = {The Materials Project},

  abstractNote = {Ba3(OCl)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to two equivalent O2- and five Cl1- atoms. Both Ba–O bond lengths are 2.45 Å. There are a spread of Ba–Cl bond distances ranging from 3.27–3.71 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to four equivalent O2- and three Cl1- atoms. There are two shorter (2.57 Å) and two longer (2.63 Å) Ba–O bond lengths. There are one shorter (3.57 Å) and two longer (3.71 Å) Ba–Cl bond lengths. In the third Ba2+ site, Ba2+ is bonded in a distorted L-shaped geometry to two equivalent O2- and two Cl1- atoms. Both Ba–O bond lengths are 2.39 Å. There are one shorter (3.40 Å) and one longer (3.45 Å) Ba–Cl bond lengths. O2- is bonded to four Ba2+ atoms to form a mixture of distorted corner and edge-sharing OBa4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to five Ba2+ atoms.},

  doi          = {10.17188/1288776},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1288776

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Materials Data on Ba3(ClO)2 by Materials Project

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Ba3(OCl)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to four equivalent O2- and one Cl1- atom. There are two shorter (2.59 Å) and two longer (2.61 Å) Ba–O bond lengths. The Ba–Cl bond length is 3.46 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent O2- and two Cl1- atoms. Both Ba–O bond lengths are 2.41 Å. There are one shorter (3.22 Å) and one longer (3.27 Å) Ba–Clmore »« less
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Ba3(OCl)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four equivalent O2- and three equivalent Cl1- atoms. There are two shorter (2.60 Å) and two longer (2.62 Å) Ba–O bond lengths. There are one shorter (3.58 Å) and two longer (3.71 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to two equivalent O2- and three equivalent Cl1- atoms. Both Ba–O bond lengths are 2.39 Å. There are one shorter (3.24more »« less
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