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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on PrYO2 by Materials Project

PrYO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pr is bonded to six equivalent O atoms to form PrO6 octahedra that share corners with six equivalent YO6 octahedra, edges with six equivalent PrO6 octahedra, and edges with six equivalent YO6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Pr–O bond lengths are 2.69 Å. Y is bonded to six equivalent O atoms to form YO6 octahedra that share corners with six equivalent PrO6 octahedra, edges with six equivalent PrO6 octahedra, and edges with six equivalent YO6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Y–O bond lengths are 2.33 Å. O is bonded to three equivalent Pr and three equivalent Y atoms to form a mixture of corner and edge-sharing OPr3Y3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Y2O5 by Materials Project

Pr2Y2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pr is bonded in a 5-coordinate geometry to five O atoms. There are four shorter (2.25 Å) and one longer (2.87 Å) Pr–O bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Y–O bond lengths are 2.40 Å. In the second Y site, Y is bonded in a square co-planar geometry to four equivalent O atoms. All Y–O bond lengths are 2.77 Å. There are two inequivalent O sites. In the first O site, O is bonded to two equivalent Pr and two equivalent Y atoms to form OPr2Y2 tetrahedra that share corners with two equivalent OPr2Y4 octahedra, corners with ten equivalent OPr2Y2 tetrahedra, and edges with five equivalent OPr2Y2 tetrahedra. The corner-sharing octahedral tilt angles are 60°. In the second O site, O is bonded to two equivalent Pr and four equivalent Y atoms to form OPr2Y4 octahedra that share corners with four equivalent OPr2Y4 octahedra, corners with eight equivalent OPr2Y2 tetrahedra, and edges with four equivalent OPr2Y4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗