Materials Data on Ba5Cr3O13 by Materials Project

doi:10.17188/1672599

Title: Materials Data on Ba5Cr3O13 by Materials Project

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Abstract

Ba5Cr3O13 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.17 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.16 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.42–3.01 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.47–3.10 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.47–2.97 Å. There are three inequivalent Cr+5.33+ sites. In the first Cr+5.33+ site, Cr+5.33+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.72–1.75 Å. In the second Cr+5.33+ site, Cr+5.33+ is bondedmore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1200170

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; Ba5Cr3O13; Ba-Cr-O

OSTI Identifier:: 1672599

DOI:: https://doi.org/10.17188/1672599

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                    The Materials Project. Materials Data on Ba5Cr3O13 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1672599.

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                    The Materials Project. Materials Data on Ba5Cr3O13 by Materials Project.  United States.  doi:https://doi.org/10.17188/1672599

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                    The Materials Project. 2020.  
"Materials Data on Ba5Cr3O13 by Materials Project".  United States.  doi:https://doi.org/10.17188/1672599.  https://www.osti.gov/servlets/purl/1672599. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1672599,

  title        = {Materials Data on Ba5Cr3O13 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba5Cr3O13 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.17 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.16 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.42–3.01 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.47–3.10 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.47–2.97 Å. There are three inequivalent Cr+5.33+ sites. In the first Cr+5.33+ site, Cr+5.33+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.72–1.75 Å. In the second Cr+5.33+ site, Cr+5.33+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.73 Å) and one longer (1.74 Å) Cr–O bond length. In the third Cr+5.33+ site, Cr+5.33+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.66 Å) and three longer (1.67 Å) Cr–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Cr+5.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Cr+5.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Cr+5.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Cr+5.33+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Cr+5.33+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Cr+5.33+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Cr+5.33+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Cr+5.33+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Cr+5.33+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Cr+5.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Cr+5.33+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Cr+5.33+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to three Ba2+ atoms.},

  doi          = {10.17188/1672599},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1672599

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