Materials Data on BaO2 by Materials Project

doi:10.17188/1699919

Title: Materials Data on BaO2 by Materials Project

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Abstract

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 corners with six equivalent OBa6 octahedra, corners with eight OBa5 trigonal bipyramids, edges with six OBa5 trigonal bipyramids, and faces with three equivalent OBa6 octahedra. The corner-sharing octahedra tilt angles range from 24–65°. In the second O site, O is bonded to five Ba atoms to form OBa5 trigonal bipyramids that share corners with six equivalent OBa6 octahedra, corners with eight OBa5 trigonal bipyramids, edges with six OBa5 trigonal bipyramids, and faces with three equivalent OBa6 octahedra. The corner-sharing octahedra tilt angles range from 23–69°. In the third O site, O is bonded in a 6-coordinate geometry to six Ba atoms.more »« less

Authors:: The Materials Project

Publication Date:: Fri Jan 11 00:00:00 EST 2019

Other Number(s):: mp-1182238

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:: 1699919

DOI:: https://doi.org/10.17188/1699919

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                    The Materials Project. Materials Data on BaO2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1699919.

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                    The Materials Project. Materials Data on BaO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1699919

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                    The Materials Project. 2019.  
"Materials Data on BaO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1699919.  https://www.osti.gov/servlets/purl/1699919. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1699919,

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

  author       = {The Materials Project},

  abstractNote = {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 corners with six equivalent OBa6 octahedra, corners with eight OBa5 trigonal bipyramids, edges with six OBa5 trigonal bipyramids, and faces with three equivalent OBa6 octahedra. The corner-sharing octahedra tilt angles range from 24–65°. In the second O site, O is bonded to five Ba atoms to form OBa5 trigonal bipyramids that share corners with six equivalent OBa6 octahedra, corners with eight OBa5 trigonal bipyramids, edges with six OBa5 trigonal bipyramids, and faces with three equivalent OBa6 octahedra. The corner-sharing octahedra tilt angles range from 23–69°. In the third O site, O is bonded in a 6-coordinate geometry to six Ba atoms. In the fourth O site, O is bonded to six Ba atoms to form distorted OBa6 octahedra that share corners with eight equivalent OBa6 octahedra, corners with twelve OBa5 trigonal bipyramids, edges with two equivalent OBa6 octahedra, and faces with six OBa5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 41–63°.},

  doi          = {10.17188/1699919},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jan 11 00:00:00 EST 2019},

  month        = {Fri Jan 11 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1699919

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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 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

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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