Materials Data on BaRuO5 by Materials Project

doi:10.17188/1672362

Title: Materials Data on BaRuO5 by Materials Project

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Abstract

BaRuO5 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share edges with six equivalent RuO5 trigonal bipyramids. There are six shorter (2.79 Å) and six longer (3.01 Å) Ba–O bond lengths. In the second Ba site, Ba is bonded in a distorted q6 geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.91 Å. Ru is bonded to five O atoms to form RuO5 trigonal bipyramids that share edges with two equivalent BaO12 cuboctahedra. There is three shorter (1.79 Å) and two longer (1.84 Å) Ru–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Ru atom. In the second O site, O is bonded in a distorted single-bond geometry to two Ba and one Ru atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Ru atom.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1201605

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; BaRuO5; Ba-O-Ru

OSTI Identifier:: 1672362

DOI:: https://doi.org/10.17188/1672362

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                    The Materials Project. Materials Data on BaRuO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1672362.

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                    The Materials Project. Materials Data on BaRuO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1672362

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                    The Materials Project. 2020.  
"Materials Data on BaRuO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1672362.  https://www.osti.gov/servlets/purl/1672362. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1672362,

  title        = {Materials Data on BaRuO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaRuO5 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share edges with six equivalent RuO5 trigonal bipyramids. There are six shorter (2.79 Å) and six longer (3.01 Å) Ba–O bond lengths. In the second Ba site, Ba is bonded in a distorted q6 geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.91 Å. Ru is bonded to five O atoms to form RuO5 trigonal bipyramids that share edges with two equivalent BaO12 cuboctahedra. There is three shorter (1.79 Å) and two longer (1.84 Å) Ru–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Ru atom. In the second O site, O is bonded in a distorted single-bond geometry to two Ba and one Ru atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Ru atom.},

  doi          = {10.17188/1672362},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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