Materials Data on BaSeO3 by Materials Project

doi:10.17188/1285449

Title: Materials Data on BaSeO3 by Materials Project

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Abstract

BaSeO3 is Potassium chlorate structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.18 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.73 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Se4+ atom. In the second O2- site, O2- is bonded to three equivalent Ba2+ and one Se4+ atom to form a mixture of distorted corner and edge-sharing OBa3Se tetrahedra.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-6989

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; BaSeO3; Ba-O-Se

OSTI Identifier:: 1285449

DOI:: https://doi.org/10.17188/1285449

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                    The Materials Project. Materials Data on BaSeO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1285449.

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                    The Materials Project. Materials Data on BaSeO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1285449

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                    The Materials Project. 2020.  
"Materials Data on BaSeO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1285449.  https://www.osti.gov/servlets/purl/1285449. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1285449,

  title        = {Materials Data on BaSeO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaSeO3 is Potassium chlorate structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.18 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.73 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Se4+ atom. In the second O2- site, O2- is bonded to three equivalent Ba2+ and one Se4+ atom to form a mixture of distorted corner and edge-sharing OBa3Se tetrahedra.},

  doi          = {10.17188/1285449},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1285449

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