Materials Data on Na3BiO4 by Materials Project

doi:10.17188/1201564

Title: Materials Data on Na3BiO4 by Materials Project

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Abstract

Na3BiO4 is Caswellsilverite-like structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with four equivalent BiO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–16°. There are a spread of Na–O bond distances ranging from 2.40–2.50 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent BiO6 octahedra, edges with two equivalent BiO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Na–O bond distances ranging from 2.34–2.71 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent NaO6 octahedra, edges with four equivalent BiO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Na–O bond distances ranging from 2.35–2.61more »« less

Authors:: The Materials Project

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

Other Number(s):: mp-27345

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; Na3BiO4; Bi-Na-O

OSTI Identifier:: 1201564

DOI:: https://doi.org/10.17188/1201564

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                    The Materials Project. Materials Data on Na3BiO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1201564.

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                    The Materials Project. Materials Data on Na3BiO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1201564

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                    The Materials Project. 2020.  
"Materials Data on Na3BiO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1201564.  https://www.osti.gov/servlets/purl/1201564. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1201564,

  title        = {Materials Data on Na3BiO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na3BiO4 is Caswellsilverite-like structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with four equivalent BiO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–16°. There are a spread of Na–O bond distances ranging from 2.40–2.50 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent BiO6 octahedra, edges with two equivalent BiO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Na–O bond distances ranging from 2.34–2.71 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent NaO6 octahedra, edges with four equivalent BiO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Na–O bond distances ranging from 2.35–2.61 Å. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six NaO6 octahedra, edges with two equivalent BiO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Bi–O bond distances ranging from 2.10–2.24 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Bi5+ atom to form a mixture of edge and corner-sharing ONa5Bi octahedra. The corner-sharing octahedra tilt angles range from 7–16°. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Bi5+ atoms to form a mixture of distorted edge and corner-sharing ONa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 7–12°.},

  doi          = {10.17188/1201564},

  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/10.17188/1201564

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