Materials Data on BaO2 by Materials Project

doi:10.17188/1323864

Title: Materials Data on BaO2 by Materials Project

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Abstract

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.

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-1006878

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:: 1323864

DOI:: https://doi.org/10.17188/1323864

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                    The Materials Project. Materials Data on BaO2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1323864.

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                    The Materials Project. Materials Data on BaO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1323864

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                    The Materials Project. 2020.  
"Materials Data on BaO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1323864.  https://www.osti.gov/servlets/purl/1323864. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1323864,

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

  author       = {The Materials Project},

  abstractNote = {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.},

  doi          = {10.17188/1323864},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1323864

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Materials Data on BaO2 by Materials Project

Dataset The Materials Project

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.
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 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
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 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
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 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.12 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 2.62–3.42 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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