Materials Data on BaH2Cl2O7 by Materials Project

doi:10.17188/1200086

Title: Materials Data on BaH2Cl2O7 by Materials Project

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Abstract

BaH2O7Cl2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.07 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Ba and two equivalent H atoms. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Cl atom. The O–Cl bond length is 1.52 Å. In the third O site, O is bonded in a distorted single-bond geometry to one Ba and one Cl atom. The O–Cl bond length is 1.51 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to two equivalent Ba and one Cl atom. The O–Cl bond length is 1.51 Å. Cl is bonded in a trigonal non-coplanar geometry to three O atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-24421

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; BaH2Cl2O7; Ba-Cl-H-O

OSTI Identifier:: 1200086

DOI:: https://doi.org/10.17188/1200086

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                    The Materials Project. Materials Data on BaH2Cl2O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1200086.

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                    The Materials Project. Materials Data on BaH2Cl2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1200086

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                    The Materials Project. 2020.  
"Materials Data on BaH2Cl2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1200086.  https://www.osti.gov/servlets/purl/1200086. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1200086,

  title        = {Materials Data on BaH2Cl2O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaH2O7Cl2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.07 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Ba and two equivalent H atoms. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Cl atom. The O–Cl bond length is 1.52 Å. In the third O site, O is bonded in a distorted single-bond geometry to one Ba and one Cl atom. The O–Cl bond length is 1.51 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to two equivalent Ba and one Cl atom. The O–Cl bond length is 1.51 Å. Cl is bonded in a trigonal non-coplanar geometry to three O atoms.},

  doi          = {10.17188/1200086},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1200086

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