Materials Data on BaNa2O2 by Materials Project

doi:10.17188/1290545

Title: Materials Data on BaNa2O2 by Materials Project

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Abstract

Na2BaO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.33 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted corner and edge-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.64 Å. Ba2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ba–O bond distances ranging from 2.57–2.69 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and one Ba2+ atom to form distorted OBaNa4 trigonal bipyramids that share corners with four equivalent OBa3Na3 octahedra, corners with four equivalent OBaNa4 trigonal bipyramids, an edgeedge with one OBa3Na3 octahedra, and an edgeedge with one OBaNa4 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 27–67°. In the second O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Ba2+ atoms to form distorted OBa3Na3 octahedra that share corners with four equivalentmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-756521

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; BaNa2O2; Ba-Na-O

OSTI Identifier:: 1290545

DOI:: https://doi.org/10.17188/1290545

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                    The Materials Project. Materials Data on BaNa2O2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1290545.

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                    The Materials Project. Materials Data on BaNa2O2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1290545

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                    The Materials Project. 2020.  
"Materials Data on BaNa2O2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1290545.  https://www.osti.gov/servlets/purl/1290545. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1290545,

  title        = {Materials Data on BaNa2O2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na2BaO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.33 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted corner and edge-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.64 Å. Ba2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ba–O bond distances ranging from 2.57–2.69 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and one Ba2+ atom to form distorted OBaNa4 trigonal bipyramids that share corners with four equivalent OBa3Na3 octahedra, corners with four equivalent OBaNa4 trigonal bipyramids, an edgeedge with one OBa3Na3 octahedra, and an edgeedge with one OBaNa4 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 27–67°. In the second O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Ba2+ atoms to form distorted OBa3Na3 octahedra that share corners with four equivalent OBaNa4 trigonal bipyramids, edges with six equivalent OBa3Na3 octahedra, and an edgeedge with one OBaNa4 trigonal bipyramid.},

  doi          = {10.17188/1290545},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1290545

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