Materials Data on Ba(H9O5)2 by Materials Project

doi:10.17188/1286471

Title: Materials Data on Ba(H9O5)2 by Materials Project

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Abstract

Ba(H3O4)2(H2)4(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of sixteen hydrogen molecules; eight water molecules; and two Ba(H3O4)2 ribbons oriented in the (0, 1, 0) direction. In each Ba(H3O4)2 ribbon, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.43–3.17 Å. There are six 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond lengthmore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-707786

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; Ba(H9O5)2; Ba-H-O

OSTI Identifier:: 1286471

DOI:: https://doi.org/10.17188/1286471

Citation Formats


                    The Materials Project. Materials Data on Ba(H9O5)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1286471.

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                    The Materials Project. Materials Data on Ba(H9O5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1286471

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                    The Materials Project. 2020.  
"Materials Data on Ba(H9O5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1286471.  https://www.osti.gov/servlets/purl/1286471. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1286471,

  title        = {Materials Data on Ba(H9O5)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba(H3O4)2(H2)4(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of sixteen hydrogen molecules; eight water molecules; and two Ba(H3O4)2 ribbons oriented in the (0, 1, 0) direction. In each Ba(H3O4)2 ribbon, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.43–3.17 Å. There are six 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one O2- atom. The O–O bond length is 1.29 Å. In the third O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom. The O–O bond length is 1.44 Å. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ba2+, one H1+, and one O2- atom. The O–O bond length is 1.49 Å. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one Ba2+ and one O2- atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and one O2- atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Ba2+, one H1+, and one O2- atom.},

  doi          = {10.17188/1286471},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1286471

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