Materials Data on BaO5 by Materials Project

doi:10.17188/1676539

Title: Materials Data on BaO5 by Materials Project

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Abstract

BaO5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two BaO5 sheets oriented in the (0, 0, 1) direction. Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.99 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to three equivalent Ba atoms. In the second O site, O is bonded in a 2-coordinate geometry to one Ba and one O atom. The O–O bond length is 1.29 Å. In the third O site, O is bonded in a distorted T-shaped geometry to two equivalent Ba and one O atom.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1214539

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; BaO5; Ba-O

OSTI Identifier:: 1676539

DOI:: https://doi.org/10.17188/1676539

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                    The Materials Project. Materials Data on BaO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1676539.

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                    The Materials Project. Materials Data on BaO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1676539

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                    The Materials Project. 2020.  
"Materials Data on BaO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1676539.  https://www.osti.gov/servlets/purl/1676539. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1676539,

  title        = {Materials Data on BaO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaO5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two BaO5 sheets oriented in the (0, 0, 1) direction. Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.99 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to three equivalent Ba atoms. In the second O site, O is bonded in a 2-coordinate geometry to one Ba and one O atom. The O–O bond length is 1.29 Å. In the third O site, O is bonded in a distorted T-shaped geometry to two equivalent Ba and one O atom.},

  doi          = {10.17188/1676539},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1676539

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