Materials Data on Na2CeO3 by Materials Project

doi:10.17188/1282392

Title: Materials Data on Na2CeO3 by Materials Project

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Abstract

Na2CeO3 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with three CeO6 octahedra, edges with four CeO6 octahedra, and edges with five NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–21°. There are a spread of Na–O bond distances ranging from 2.35–2.51 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.68 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.52 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five CeO6 octahedra, edges with four CeO6 octahedra, and edges with five NaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Na–O bond distances ranging from 2.33–2.57 Å. In the fifth Na1+ site, Na1+ is bonded to sixmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-673702

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; Na2CeO3; Ce-Na-O

OSTI Identifier:: 1282392

DOI:: https://doi.org/10.17188/1282392

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                    The Materials Project. Materials Data on Na2CeO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1282392.

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                    The Materials Project. Materials Data on Na2CeO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1282392

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                    The Materials Project. 2020.  
"Materials Data on Na2CeO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1282392.  https://www.osti.gov/servlets/purl/1282392. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1282392,

  title        = {Materials Data on Na2CeO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na2CeO3 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with three CeO6 octahedra, edges with four CeO6 octahedra, and edges with five NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–21°. There are a spread of Na–O bond distances ranging from 2.35–2.51 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.68 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.52 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five CeO6 octahedra, edges with four CeO6 octahedra, and edges with five NaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Na–O bond distances ranging from 2.33–2.57 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four CeO6 octahedra, edges with four NaO6 octahedra, and edges with four CeO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Na–O bond distances ranging from 2.27–2.52 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.62 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four CeO6 octahedra, edges with four NaO6 octahedra, and edges with four CeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Na–O bond distances ranging from 2.36–2.54 Å. There are four inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to six O2- atoms to form distorted CeO6 octahedra that share corners with five NaO6 octahedra, edges with four NaO6 octahedra, and edges with four CeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Ce–O bond distances ranging from 2.21–2.38 Å. In the second Ce4+ site, Ce4+ is bonded to six O2- atoms to form distorted CeO6 octahedra that share corners with four NaO6 octahedra, edges with three CeO6 octahedra, and edges with four NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–21°. There are a spread of Ce–O bond distances ranging from 2.08–2.47 Å. In the third Ce4+ site, Ce4+ is bonded to six O2- atoms to form CeO6 octahedra that share corners with six NaO6 octahedra, edges with three CeO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Ce–O bond distances ranging from 2.23–2.30 Å. In the fourth Ce4+ site, Ce4+ is bonded to six O2- atoms to form CeO6 octahedra that share corners with four NaO6 octahedra, edges with three CeO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ce–O bond distances ranging from 2.26–2.30 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Ce4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Ce4+ atoms. In the third O2- site, O2- is bonded to three Na1+ and three Ce4+ atoms to form a mixture of edge and corner-sharing ONa3Ce3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the fourth O2- site, O2- is bonded to four Na1+ and two Ce4+ atoms to form distorted ONa4Ce2 octahedra that share corners with four ONa3Ce3 octahedra and edges with eight ONa4Ce2 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. In the fifth O2- site, O2- is bonded to four Na1+ and two Ce4+ atoms to form distorted ONa4Ce2 octahedra that share corners with three ONa4Ce2 octahedra and edges with eight ONa3Ce3 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. In the sixth O2- site, O2- is bonded to four Na1+ and two Ce4+ atoms to form a mixture of distorted edge and corner-sharing ONa4Ce2 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. In the seventh O2- site, O2- is bonded to four Na1+ and two Ce4+ atoms to form distorted ONa4Ce2 octahedra that share corners with three ONa4Ce2 octahedra and edges with nine ONa3Ce3 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Ce4+ atoms. In the ninth O2- site, O2- is bonded to four Na1+ and two Ce4+ atoms to form a mixture of edge and corner-sharing ONa4Ce2 octahedra. The corner-sharing octahedra tilt angles range from 0–15°.},

  doi          = {10.17188/1282392},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1282392

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