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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Pr5O9 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr5O9 by Materials Project

Pr5O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eleven inequivalent Pr+3.60+ sites. In the first Pr+3.60+ site, Pr+3.60+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pr–O bond distances ranging from 2.35–2.60 Å. In the second Pr+3.60+ site, Pr+3.60+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.89 Å. In the third 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 2.33–2.99 Å. In the fourth 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 2.38–2.96 Å. In the fifth 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 2.36–2.51 Å. In the sixth Pr+3.60+ site, Pr+3.60+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.33–2.58 Å. In the seventh Pr+3.60+ site, Pr+3.60+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.86 Å. In the eighth Pr+3.60+ site, Pr+3.60+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pr–O bond distances ranging from 2.27–2.54 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 2.38–2.91 Å. In the tenth 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 2.33–2.57 Å. In the eleventh Pr+3.60+ site, Pr+3.60+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.83 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 in a 5-coordinate geometry to four Pr+3.60+ and one O2- atom. The O–O bond length is 1.54 Å. In the third O2- site, O2- is bonded to four Pr+3.60+ atoms to form a mixture of distorted edge and corner-sharing OPr4 trigonal pyramids. 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 distorted 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 edge and corner-sharing OPr4 tetrahedra. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Pr+3.60+ and one O2- atom. The O–O bond length is 1.53 Å. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Pr+3.60+ and one O2- atom. The O–O bond length is 1.53 Å. In the ninth O2- site, O2- is bonded to four Pr+3.60+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to four Pr+3.60+ and one O2- atom. The O–O bond length is 1.53 Å. 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 in a 4-coordinate geometry to three Pr+3.60+ and one O2- atom. 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 distorted edge and corner-sharing OPr4 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Pr+3.60+ and one O2- atom. 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.

36 MATERIALS SCIENCE↗