Materials Data on Ba3(ClO)2 by Materials Project

doi:10.17188/1288787

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 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–Cl bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to two equivalent O2- and five Cl1- atoms. Both Ba–O bond lengths are 2.48 Å. There are a spread of Ba–Cl bond distances ranging from 3.33–3.58 Å. 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 three Ba2+ atoms.

Authors:: The Materials Project

Publication Date:: Fri May 01 00:00:00 EDT 2020

Other Number(s):: mp-752715

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:: 1288787

DOI:: https://doi.org/10.17188/1288787

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                    The Materials Project. Materials Data on Ba3(ClO)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1288787.

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                    The Materials Project. Materials Data on Ba3(ClO)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1288787

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                    The Materials Project. 2020.  
"Materials Data on Ba3(ClO)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1288787.  https://www.osti.gov/servlets/purl/1288787. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1288787,

  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 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–Cl bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to two equivalent O2- and five Cl1- atoms. Both Ba–O bond lengths are 2.48 Å. There are a spread of Ba–Cl bond distances ranging from 3.33–3.58 Å. 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 three Ba2+ atoms.},

  doi          = {10.17188/1288787},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 00:00:00 EDT 2020},

  month        = {Fri May 01 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1288787

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