Materials Data on Pr5O9 by Materials Project

doi:10.17188/1271162

Title: Materials Data on Pr5O9 by Materials Project

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Abstract

Pr5O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are ten inequivalent Pr+3.60+ sites. In the first Pr+3.60+ site, Pr+3.60+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.72 Å. In the second Pr+3.60+ site, Pr+3.60+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.69 Å. In the third Pr+3.60+ site, Pr+3.60+ 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 edges with two PrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of Pr–O bond distances ranging from 2.39–2.49 Å. In the fourth Pr+3.60+ site, Pr+3.60+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.45–2.63 Å. In the fifth Pr+3.60+ site, Pr+3.60+ is bonded to seven O2- atoms to form distorted PrO7 hexagonal pyramids that share a cornercorner withmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-559956

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; Pr5O9; O-Pr

OSTI Identifier:: 1271162

DOI:: https://doi.org/10.17188/1271162

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                    The Materials Project. Materials Data on Pr5O9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1271162.

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                    The Materials Project. Materials Data on Pr5O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1271162

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                    The Materials Project. 2020.  
"Materials Data on Pr5O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1271162.  https://www.osti.gov/servlets/purl/1271162. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1271162,

  title        = {Materials Data on Pr5O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pr5O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are ten inequivalent Pr+3.60+ sites. In the first Pr+3.60+ site, Pr+3.60+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.72 Å. In the second Pr+3.60+ site, Pr+3.60+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.69 Å. In the third Pr+3.60+ site, Pr+3.60+ 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 edges with two PrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of Pr–O bond distances ranging from 2.39–2.49 Å. In the fourth Pr+3.60+ site, Pr+3.60+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.45–2.63 Å. In the fifth Pr+3.60+ site, Pr+3.60+ 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, an edgeedge with one PrO7 hexagonal pyramid, and edges with three PrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of Pr–O bond distances ranging from 2.37–2.52 Å. In the sixth Pr+3.60+ site, Pr+3.60+ is bonded to seven O2- atoms to form distorted PrO7 pentagonal bipyramids that share a cornercorner with one PrO6 octahedra, corners with two PrO7 pentagonal bipyramids, an edgeedge with one PrO6 octahedra, and edges with two PrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of Pr–O bond distances ranging from 2.37–2.56 Å. In the seventh Pr+3.60+ site, Pr+3.60+ is bonded to seven O2- atoms to form distorted PrO7 pentagonal bipyramids that share a cornercorner with one PrO6 octahedra, corners with two PrO7 pentagonal bipyramids, an edgeedge with one PrO6 octahedra, and edges with three PrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Pr–O bond distances ranging from 2.39–2.50 Å. In the eighth Pr+3.60+ site, Pr+3.60+ is bonded to seven O2- atoms to form distorted PrO7 pentagonal bipyramids that share a cornercorner with one PrO6 octahedra, corners with two PrO7 pentagonal bipyramids, an edgeedge with one PrO7 hexagonal pyramid, and an edgeedge with one PrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Pr–O bond distances ranging from 2.42–2.47 Å. In the ninth Pr+3.60+ site, Pr+3.60+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.37–2.59 Å. In the tenth Pr+3.60+ site, Pr+3.60+ 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. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pr+3.60+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the second O2- site, O2- is bonded to four Pr+3.60+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the third O2- site, O2- is bonded to four Pr+3.60+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pr+3.60+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the fifth O2- site, O2- is bonded to four Pr+3.60+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the sixth O2- site, O2- is bonded to four Pr+3.60+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the seventh O2- site, O2- is bonded to four Pr+3.60+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the eighth O2- site, O2- is bonded to four Pr+3.60+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the ninth O2- site, O2- is bonded to four Pr+3.60+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the tenth O2- site, O2- is bonded to four Pr+3.60+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Pr+3.60+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Pr+3.60+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Pr+3.60+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Pr+3.60+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Pr+3.60+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Pr+3.60+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Pr+3.60+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Pr+3.60+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra.},

  doi          = {10.17188/1271162},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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