Materials Data on BaH6Cl2O11 by Materials Project

doi:10.17188/1199819

Title: Materials Data on BaH6Cl2O11 by Materials Project

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Abstract

BaH6O11Cl2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with six equivalent ClO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. There are six shorter (2.96 Å) and six longer (3.07 Å) Ba–O bond lengths. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the second O site, O is bonded in a distorted single-bond geometry to one Ba and one Cl atom. The O–Cl bond length is 1.46 Å. In the third O site, O is bonded in a water-like geometry to two equivalent Ba and two H atoms. Cl is bonded to four O atoms to form ClO4 tetrahedra that share corners with three equivalent BaO12 cuboctahedra.

Authors:: The Materials Project

Publication Date:: 2020-07-20

Other Number(s):: mp-23944

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; BaH6Cl2O11; Ba-Cl-H-O

OSTI Identifier:: 1199819

DOI:: https://doi.org/10.17188/1199819

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                    The Materials Project. Materials Data on BaH6Cl2O11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199819.

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                    The Materials Project. Materials Data on BaH6Cl2O11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199819

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                    The Materials Project. 2020.  
"Materials Data on BaH6Cl2O11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199819.  https://www.osti.gov/servlets/purl/1199819. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1199819,

  title        = {Materials Data on BaH6Cl2O11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaH6O11Cl2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with six equivalent ClO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. There are six shorter (2.96 Å) and six longer (3.07 Å) Ba–O bond lengths. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the second O site, O is bonded in a distorted single-bond geometry to one Ba and one Cl atom. The O–Cl bond length is 1.46 Å. In the third O site, O is bonded in a water-like geometry to two equivalent Ba and two H atoms. Cl is bonded to four O atoms to form ClO4 tetrahedra that share corners with three equivalent BaO12 cuboctahedra.},

  doi          = {10.17188/1199819},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1199819

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