Materials Data on Na2PrO3 by Materials Project

doi:10.17188/1753354

Title: Materials Data on Na2PrO3 by Materials Project

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Abstract

Na2PrO3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent PrO6 octahedra, corners with four equivalent NaO6 octahedra, edges with five equivalent PrO6 octahedra, and edges with seven equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Na–O bond distances ranging from 2.40–2.60 Å. Pr4+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with two equivalent PrO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent PrO6 octahedra, and edges with ten equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.39 Å) and four longer (2.40 Å) Pr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent 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 0–1°. In the second O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Pr4+ atoms to form a mixture of edge and corner-sharingmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-04

Other Number(s):: mp-1221326

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:: 1753354

DOI:: https://doi.org/10.17188/1753354

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                    The Materials Project. Materials Data on Na2PrO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1753354.

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                    The Materials Project. Materials Data on Na2PrO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1753354

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                    The Materials Project. 2020.  
"Materials Data on Na2PrO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1753354.  https://www.osti.gov/servlets/purl/1753354. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1753354,

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

  author       = {The Materials Project},

  abstractNote = {Na2PrO3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent PrO6 octahedra, corners with four equivalent NaO6 octahedra, edges with five equivalent PrO6 octahedra, and edges with seven equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Na–O bond distances ranging from 2.40–2.60 Å. Pr4+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with two equivalent PrO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent PrO6 octahedra, and edges with ten equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.39 Å) and four longer (2.40 Å) Pr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent 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 0–1°. In the second O2- site, O2- is bonded to four equivalent 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 0–11°.},

  doi          = {10.17188/1753354},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1753354

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