Materials Data on Na4Bi2O5 by Materials Project

doi:10.17188/1307015

Title: Materials Data on Na4Bi2O5 by Materials Project

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Abstract

Na4Bi2O5 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form edge-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.25–2.45 Å. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (2.39 Å) and two longer (2.73 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a bent 150 degrees geometry to two equivalent O2- atoms. Both Na–O bond lengths are 2.16 Å. Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.55 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to three Na1+ and one Bi3+ atom to form ONa3Bi tetrahedra that share a cornercorner with one ONa3Bi tetrahedra, a cornercorner with one ONa2Bi2 trigonal pyramid, and an edgeedge with one ONa3Bi tetrahedra. In the third O2- site,more »« less

Authors:: The Materials Project

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

Other Number(s):: mp-780428

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; Na4Bi2O5; Bi-Na-O

OSTI Identifier:: 1307015

DOI:: https://doi.org/10.17188/1307015

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                    The Materials Project. Materials Data on Na4Bi2O5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1307015.

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                    The Materials Project. Materials Data on Na4Bi2O5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1307015

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                    The Materials Project. 2020.  
"Materials Data on Na4Bi2O5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1307015.  https://www.osti.gov/servlets/purl/1307015. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1307015,

  title        = {Materials Data on Na4Bi2O5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na4Bi2O5 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form edge-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.25–2.45 Å. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (2.39 Å) and two longer (2.73 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a bent 150 degrees geometry to two equivalent O2- atoms. Both Na–O bond lengths are 2.16 Å. Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.55 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to three Na1+ and one Bi3+ atom to form ONa3Bi tetrahedra that share a cornercorner with one ONa3Bi tetrahedra, a cornercorner with one ONa2Bi2 trigonal pyramid, and an edgeedge with one ONa3Bi tetrahedra. In the third O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Bi3+ atoms to form distorted ONa2Bi2 trigonal pyramids that share corners with two equivalent ONa3Bi tetrahedra and corners with two equivalent ONa2Bi2 trigonal pyramids.},

  doi          = {10.17188/1307015},

  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/10.17188/1307015

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