Materials Data on BaH2Cl2O by Materials Project

doi:10.17188/1280146

Title: Materials Data on BaH2Cl2O by Materials Project

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Abstract

BaH2OCl2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to two equivalent O2- and seven Cl1- atoms. Both Ba–O bond lengths are 2.87 Å. There are a spread of Ba–Cl bond distances ranging from 3.18–3.50 Å. 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 0.98 Å. O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Ba2+ atoms.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-642661

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; BaH2Cl2O; Ba-Cl-H-O

OSTI Identifier:: 1280146

DOI:: https://doi.org/10.17188/1280146

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                    The Materials Project. Materials Data on BaH2Cl2O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1280146.

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                    The Materials Project. Materials Data on BaH2Cl2O by Materials Project.  United States.  doi:https://doi.org/10.17188/1280146

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                    The Materials Project. 2020.  
"Materials Data on BaH2Cl2O by Materials Project".  United States.  doi:https://doi.org/10.17188/1280146.  https://www.osti.gov/servlets/purl/1280146. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1280146,

  title        = {Materials Data on BaH2Cl2O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaH2OCl2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to two equivalent O2- and seven Cl1- atoms. Both Ba–O bond lengths are 2.87 Å. There are a spread of Ba–Cl bond distances ranging from 3.18–3.50 Å. 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 0.98 Å. O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Ba2+ atoms.},

  doi          = {10.17188/1280146},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1280146

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