Materials Data on Pr9O16 by Materials Project

doi:10.17188/1269646

Title: Materials Data on Pr9O16 by Materials Project

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Abstract

Pr9O16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Pr+3.56+ sites. In the first Pr+3.56+ site, Pr+3.56+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.45–2.68 Å. In the second Pr+3.56+ site, Pr+3.56+ is bonded to seven O2- atoms to form distorted PrO7 hexagonal pyramids that share a cornercorner with one PrO6 octahedra, a cornercorner with one PrO7 pentagonal bipyramid, edges with two equivalent PrO7 hexagonal pyramids, an edgeedge with one PrO6 octahedra, and edges with two equivalent PrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Pr–O bond distances ranging from 2.41–2.56 Å. In the third Pr+3.56+ site, Pr+3.56+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.57 Å. In the fourth Pr+3.56+ site, Pr+3.56+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing PrO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.35–2.41 Å. In the fifth Pr+3.56+ site, Pr+3.56+ is bonded to seven O2- atoms to form distorted PrO7 pentagonalmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-557002

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; Pr9O16; O-Pr

OSTI Identifier:: 1269646

DOI:: https://doi.org/10.17188/1269646

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                    The Materials Project. Materials Data on Pr9O16 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269646.

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                    The Materials Project. Materials Data on Pr9O16 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269646

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                    The Materials Project. 2020.  
"Materials Data on Pr9O16 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269646.  https://www.osti.gov/servlets/purl/1269646. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1269646,

  title        = {Materials Data on Pr9O16 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pr9O16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Pr+3.56+ sites. In the first Pr+3.56+ site, Pr+3.56+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.45–2.68 Å. In the second Pr+3.56+ site, Pr+3.56+ is bonded to seven O2- atoms to form distorted PrO7 hexagonal pyramids that share a cornercorner with one PrO6 octahedra, a cornercorner with one PrO7 pentagonal bipyramid, edges with two equivalent PrO7 hexagonal pyramids, an edgeedge with one PrO6 octahedra, and edges with two equivalent PrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Pr–O bond distances ranging from 2.41–2.56 Å. In the third Pr+3.56+ site, Pr+3.56+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.57 Å. In the fourth Pr+3.56+ site, Pr+3.56+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing PrO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.35–2.41 Å. In the fifth Pr+3.56+ site, Pr+3.56+ is bonded to seven O2- atoms to form distorted PrO7 pentagonal bipyramids that share a cornercorner with one PrO7 hexagonal pyramid, a cornercorner with one PrO6 octahedra, edges with two equivalent PrO7 hexagonal pyramids, an edgeedge with one PrO6 octahedra, and an edgeedge with one PrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Pr–O bond distances ranging from 2.39–2.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pr+3.56+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the second O2- site, O2- is bonded to four Pr+3.56+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the third O2- site, O2- is bonded to four Pr+3.56+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pr+3.56+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the fifth O2- site, O2- is bonded to four Pr+3.56+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the sixth O2- site, O2- is bonded to four Pr+3.56+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the seventh O2- site, O2- is bonded to four Pr+3.56+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the eighth O2- site, O2- is bonded to four Pr+3.56+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra.},

  doi          = {10.17188/1269646},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1269646

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