Materials Data on BaO2 by Materials Project

doi:10.17188/1187544

Title: Materials Data on BaO2 by Materials Project

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Abstract

BaO2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded in a distorted q4 geometry to ten equivalent O atoms. There are two shorter (2.74 Å) and eight longer (2.83 Å) Ba–O bond lengths. O is bonded in a 6-coordinate geometry to five equivalent Ba and one O atom. The O–O bond length is 1.50 Å.

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-1105

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; BaO2; Ba-O

OSTI Identifier:: 1187544

DOI:: https://doi.org/10.17188/1187544

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                    The Materials Project. Materials Data on BaO2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1187544.

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                    The Materials Project. Materials Data on BaO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1187544

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                    The Materials Project. 2020.  
"Materials Data on BaO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1187544.  https://www.osti.gov/servlets/purl/1187544. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1187544,

  title        = {Materials Data on BaO2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaO2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded in a distorted q4 geometry to ten equivalent O atoms. There are two shorter (2.74 Å) and eight longer (2.83 Å) Ba–O bond lengths. O is bonded in a 6-coordinate geometry to five equivalent Ba and one O atom. The O–O bond length is 1.50 Å.},

  doi          = {10.17188/1187544},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1187544

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Materials Data on BaO2 by Materials Project

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BaO2 is hexagonal omega structure structured and crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two BaO2 sheets oriented in the (0, 1, 0) direction. Ba is bonded to eight equivalent O atoms to form a mixture of edge and face-sharing BaO8 hexagonal bipyramids. All Ba–O bond lengths are 2.77 Å. O is bonded in a distorted pentagonal planar geometry to four equivalent Ba and one O atom. The O–O bond length is 1.52 Å.
Materials Data on BaO2 by Materials Project

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BaO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.14 Å. In the second Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.41 Å. There are four inequivalent O sites. In the first O site, O is bonded to five Ba atoms to form OBa5 trigonal bipyramids that share cornersmore »« less
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BaO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.61–2.92 Å. In the second Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.62–2.92 Å. There are four inequivalent O sites. In the first O site, O is bonded to four Ba atoms to form a mixture of corner and edge-sharingmore »« less
Materials Data on BaO2 by Materials Project

Dataset The Materials Project

BaO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.11 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.64–2.93 Å. There are four inequivalent O sites. In the first O site, O is bonded to four Ba and one O atom to form a mixture ofmore »« less
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