Materials Data on BaRe2H2O9 by Materials Project

doi:10.17188/1284930

Title: Materials Data on BaRe2H2O9 by Materials Project

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Abstract

BaRe2H2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.25 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.20 Å. There are four inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.75–1.77 Å. In the second Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.74–1.77 Å. In the third Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.75 Å) and one longer (1.76 Å) Re–O bond length. In the fourth Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.75 Å) and one longer (1.76 Å) Re–O bond length. There are four inequivalentmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-695984

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; BaRe2H2O9; Ba-H-O-Re

OSTI Identifier:: 1284930

DOI:: https://doi.org/10.17188/1284930

Citation Formats


                    The Materials Project. Materials Data on BaRe2H2O9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1284930.

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                    The Materials Project. Materials Data on BaRe2H2O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1284930

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                    The Materials Project. 2020.  
"Materials Data on BaRe2H2O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1284930.  https://www.osti.gov/servlets/purl/1284930. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1284930,

  title        = {Materials Data on BaRe2H2O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaRe2H2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.25 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.20 Å. There are four inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.75–1.77 Å. In the second Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.74–1.77 Å. In the third Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.75 Å) and one longer (1.76 Å) Re–O bond length. In the fourth Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.75 Å) and one longer (1.76 Å) Re–O bond length. There are four 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 0.99 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 0.98 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one Re7+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re7+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re7+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one Re7+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re7+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re7+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re7+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re7+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re7+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re7+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re7+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re7+ atom. In the seventeenth O2- site, O2- is bonded in a water-like geometry to two Ba2+ and two H1+ atoms. In the eighteenth O2- site, O2- is bonded in a water-like geometry to two Ba2+ and two H1+ atoms.},

  doi          = {10.17188/1284930},

  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/10.17188/1284930

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