Materials Data on BaO3 by Materials Project

doi:10.17188/1727048

Title: Materials Data on BaO3 by Materials Project

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Abstract

BaO3 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.92 Å. There are three inequivalent O sites. In the first O site, O is bonded to three equivalent Ba and two equivalent O atoms to form distorted corner-sharing OBa3O2 trigonal bipyramids. Both O–O bond lengths are 1.81 Å. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent Ba and two equivalent O atoms. In the third O site, O is bonded in a distorted square co-planar geometry to four equivalent Ba atoms.

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1206655

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; BaO3; Ba-O

OSTI Identifier:: 1727048

DOI:: https://doi.org/10.17188/1727048

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                    The Materials Project. Materials Data on BaO3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1727048.

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                    The Materials Project. Materials Data on BaO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1727048

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                    The Materials Project. 2019.  
"Materials Data on BaO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1727048.  https://www.osti.gov/servlets/purl/1727048. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1727048,

  title        = {Materials Data on BaO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaO3 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.92 Å. There are three inequivalent O sites. In the first O site, O is bonded to three equivalent Ba and two equivalent O atoms to form distorted corner-sharing OBa3O2 trigonal bipyramids. Both O–O bond lengths are 1.81 Å. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent Ba and two equivalent O atoms. In the third O site, O is bonded in a distorted square co-planar geometry to four equivalent Ba atoms.},

  doi          = {10.17188/1727048},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1727048

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