Materials Data on BaReH7 by Materials Project

doi:10.17188/1678646

Title: Materials Data on BaReH7 by Materials Project

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Abstract

BaReH7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight H+0.71- atoms. There are a spread of Ba–H bond distances ranging from 2.61–2.75 Å. Re3+ is bonded in a 7-coordinate geometry to seven H+0.71- atoms. There are a spread of Re–H bond distances ranging from 1.70–1.73 Å. There are four inequivalent H+0.71- sites. In the first H+0.71- site, H+0.71- is bonded in a single-bond geometry to one Re3+ atom. In the second H+0.71- site, H+0.71- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Re3+ atom. In the third H+0.71- site, H+0.71- is bonded in a distorted single-bond geometry to one Re3+ atom. In the fourth H+0.71- site, H+0.71- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Re3+ atom.

Authors:: The Materials Project

Publication Date:: Fri Jan 11 00:00:00 EST 2019

Other Number(s):: mp-1188671

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; BaReH7; Ba-H-Re

OSTI Identifier:: 1678646

DOI:: https://doi.org/10.17188/1678646

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                    The Materials Project. Materials Data on BaReH7 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1678646.

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                    The Materials Project. Materials Data on BaReH7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1678646

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                    The Materials Project. 2019.  
"Materials Data on BaReH7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1678646.  https://www.osti.gov/servlets/purl/1678646. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1678646,

  title        = {Materials Data on BaReH7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaReH7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight H+0.71- atoms. There are a spread of Ba–H bond distances ranging from 2.61–2.75 Å. Re3+ is bonded in a 7-coordinate geometry to seven H+0.71- atoms. There are a spread of Re–H bond distances ranging from 1.70–1.73 Å. There are four inequivalent H+0.71- sites. In the first H+0.71- site, H+0.71- is bonded in a single-bond geometry to one Re3+ atom. In the second H+0.71- site, H+0.71- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Re3+ atom. In the third H+0.71- site, H+0.71- is bonded in a distorted single-bond geometry to one Re3+ atom. In the fourth H+0.71- site, H+0.71- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Re3+ atom.},

  doi          = {10.17188/1678646},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jan 11 00:00:00 EST 2019},

  month        = {Fri Jan 11 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1678646

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