Materials Data on Ba3Cr2O8 by Materials Project

doi:10.17188/1193651

Title: Materials Data on Ba3Cr2O8 by Materials Project

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Abstract

Ba3Cr2O8 crystallizes in the trigonal R-3m 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 2.64–2.98 Å. In the second Ba2+ site, Ba2+ is bonded to six equivalent O2- atoms to form distorted BaO6 cuboctahedra that share corners with six equivalent CrO4 tetrahedra. All Ba–O bond lengths are 2.80 Å. Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent BaO6 cuboctahedra. There is one shorter (1.71 Å) and three longer (1.74 Å) Cr–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and one Cr5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Cr5+ atom.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-18913

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; Ba3Cr2O8; Ba-Cr-O

OSTI Identifier:: 1193651

DOI:: https://doi.org/10.17188/1193651

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                    The Materials Project. Materials Data on Ba3Cr2O8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1193651.

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                    The Materials Project. Materials Data on Ba3Cr2O8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1193651

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                    The Materials Project. 2020.  
"Materials Data on Ba3Cr2O8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1193651.  https://www.osti.gov/servlets/purl/1193651. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1193651,

  title        = {Materials Data on Ba3Cr2O8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba3Cr2O8 crystallizes in the trigonal R-3m 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 2.64–2.98 Å. In the second Ba2+ site, Ba2+ is bonded to six equivalent O2- atoms to form distorted BaO6 cuboctahedra that share corners with six equivalent CrO4 tetrahedra. All Ba–O bond lengths are 2.80 Å. Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent BaO6 cuboctahedra. There is one shorter (1.71 Å) and three longer (1.74 Å) Cr–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and one Cr5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Cr5+ atom.},

  doi          = {10.17188/1193651},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1193651

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