Materials Data on Na2PrO3 by Materials Project

doi:10.17188/1202540

Title: Materials Data on Na2PrO3 by Materials Project

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Abstract

Na2PrO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first 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 PrO6 octahedra, edges with four equivalent PrO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Na–O bond distances ranging from 2.51–2.73 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent PrO6 octahedra, corners with four NaO6 octahedra, edges with five equivalent PrO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Na–O bond distances ranging from 2.49–2.68 Å. Pr4+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent PrO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Pr–O bond distances ranging from 2.33–2.43 Å. There are three inequivalent O2-more »« less

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-28429

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; Na2PrO3; Na-O-Pr

OSTI Identifier:: 1202540

DOI:: https://doi.org/10.17188/1202540

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                    The Materials Project. Materials Data on Na2PrO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202540.

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                    The Materials Project. Materials Data on Na2PrO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202540

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                    The Materials Project. 2020.  
"Materials Data on Na2PrO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202540.  https://www.osti.gov/servlets/purl/1202540. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1202540,

  title        = {Materials Data on Na2PrO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na2PrO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first 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 PrO6 octahedra, edges with four equivalent PrO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Na–O bond distances ranging from 2.51–2.73 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent PrO6 octahedra, corners with four NaO6 octahedra, edges with five equivalent PrO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Na–O bond distances ranging from 2.49–2.68 Å. Pr4+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent PrO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Pr–O bond distances ranging from 2.33–2.43 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two equivalent Pr4+ atoms to form a mixture of edge and corner-sharing ONa4Pr2 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Pr4+ atoms to form a mixture of edge and corner-sharing ONa4Pr2 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. In the third O2- site, O2- is bonded to four Na1+ and two equivalent Pr4+ atoms to form a mixture of edge and corner-sharing ONa4Pr2 octahedra. The corner-sharing octahedra tilt angles range from 4–7°.},

  doi          = {10.17188/1202540},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1202540

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