Materials Data on BaReH9 by Materials Project

doi:10.17188/1727453

Title: Materials Data on BaReH9 by Materials Project

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Abstract

BaReH9 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 2-coordinate geometry to eighteen H+0.56- atoms. There are a spread of Ba–H bond distances ranging from 2.68–3.04 Å. Re3+ is bonded in a 9-coordinate geometry to nine H+0.56- atoms. There are a spread of Re–H bond distances ranging from 1.68–1.72 Å. There are four inequivalent H+0.56- sites. In the first H+0.56- site, H+0.56- is bonded in a single-bond geometry to two equivalent Ba2+ and one Re3+ atom. In the second H+0.56- site, H+0.56- is bonded in a single-bond geometry to two equivalent Ba2+ and one Re3+ atom. In the third H+0.56- site, H+0.56- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Re3+ atom. In the fourth H+0.56- site, H+0.56- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Re3+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1191062

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; BaReH9; Ba-H-Re

OSTI Identifier:: 1727453

DOI:: https://doi.org/10.17188/1727453

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                    The Materials Project. Materials Data on BaReH9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1727453.

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                    The Materials Project. Materials Data on BaReH9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1727453

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                    The Materials Project. 2020.  
"Materials Data on BaReH9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1727453.  https://www.osti.gov/servlets/purl/1727453. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1727453,

  title        = {Materials Data on BaReH9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaReH9 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 2-coordinate geometry to eighteen H+0.56- atoms. There are a spread of Ba–H bond distances ranging from 2.68–3.04 Å. Re3+ is bonded in a 9-coordinate geometry to nine H+0.56- atoms. There are a spread of Re–H bond distances ranging from 1.68–1.72 Å. There are four inequivalent H+0.56- sites. In the first H+0.56- site, H+0.56- is bonded in a single-bond geometry to two equivalent Ba2+ and one Re3+ atom. In the second H+0.56- site, H+0.56- is bonded in a single-bond geometry to two equivalent Ba2+ and one Re3+ atom. In the third H+0.56- site, H+0.56- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Re3+ atom. In the fourth H+0.56- site, H+0.56- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Re3+ atom.},

  doi          = {10.17188/1727453},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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Materials Data on BaReH9 by Materials Project

Dataset The Materials Project

BaReH9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to eighteen H+0.56- atoms. There are six shorter (2.78 Å) and twelve longer (2.91 Å) Ba–H bond lengths. Re3+ is bonded in a 9-coordinate geometry to nine H+0.56- atoms. There is three shorter (1.68 Å) and six longer (1.71 Å) Re–H bond length. There are two inequivalent H+0.56- sites. In the first H+0.56- site, H+0.56- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Re3+ atom. In the second H+0.56- site, H+0.56- is bonded in a single-bondmore »« less
Materials Data on BaReH9 by Materials Project

Dataset The Materials Project

BaReH9 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to eighteen H+0.56- atoms. There are a spread of Ba–H bond distances ranging from 2.67–3.11 Å. Re3+ is bonded in a 9-coordinate geometry to nine H+0.56- atoms. There is three shorter (1.68 Å) and six longer (1.72 Å) Re–H bond length. There are four inequivalent H+0.56- sites. In the first H+0.56- site, H+0.56- is bonded in a single-bond geometry to two equivalent Ba2+ and one Re3+ atom. In the second H+0.56- site, H+0.56- is bonded in a distorted bent 120 degreesmore »« less
Materials Data on BaReH9 by Materials Project

Dataset The Materials Project

BaReH9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to sixteen H+0.56- atoms. There are a spread of Ba–H bond distances ranging from 2.67–3.14 Å. Re3+ is bonded in a 9-coordinate geometry to nine H+0.56- atoms. There are a spread of Re–H bond distances ranging from 1.67–1.71 Å. There are six inequivalent H+0.56- sites. In the first H+0.56- site, H+0.56- is bonded in a single-bond geometry to two equivalent Ba2+ and one Re3+ atom. In the second H+0.56- site, H+0.56- is bonded in a distorted trigonal planar geometry to twomore »« less
Materials Data on BaReH9 by Materials Project

Dataset The Materials Project

BaReH9 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to eighteen H+0.56- atoms. There are a spread of Ba–H bond distances ranging from 2.82–3.05 Å. Re3+ is bonded in a 9-coordinate geometry to nine H+0.56- atoms. There is three shorter (1.68 Å) and six longer (1.70 Å) Re–H bond length. There are two inequivalent H+0.56- sites. In the first H+0.56- site, H+0.56- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Re3+ atom. In the second H+0.56- site, H+0.56- is bonded in a single-bond geometry tomore » two equivalent Ba2+ and one Re3+ atom.« less
Materials Data on BaReH9 by Materials Project

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BaReH9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to fourteen H+0.56- atoms. There are a spread of Ba–H bond distances ranging from 2.55–3.01 Å. Re3+ is bonded in a 7-coordinate geometry to seven H+0.56- atoms. There are a spread of Re–H bond distances ranging from 1.69–1.75 Å. There are six inequivalent H+0.56- sites. In the first H+0.56- site, H+0.56- is bonded in a single-bond geometry to one Re3+ atom. In the second H+0.56- site, H+0.56- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Re3+more »« less

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