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3 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Pr3Bi(Ru2O7)2 by Materials Project

Pr3Bi(Ru2O7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pr3+ is bonded to eight O2- atoms to form distorted PrO8 hexagonal bipyramids that share edges with two equivalent BiO8 hexagonal bipyramids, edges with four equivalent PrO8 hexagonal bipyramids, and edges with six RuO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.27–2.59 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and edges with six equivalent PrO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. All Ru–O bond lengths are 2.03 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, edges with two equivalent BiO8 hexagonal bipyramids, and edges with four equivalent PrO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–48°. There are two shorter (2.02 Å) and four longer (2.03 Å) Ru–O bond lengths. Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with six equivalent PrO8 hexagonal bipyramids and edges with six equivalent RuO6 octahedra. There are two shorter (2.25 Å) and six longer (2.58 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Pr3+ and one Bi3+ atom to form OPr3Bi tetrahedra that share corners with ten OPr3Bi tetrahedra and edges with three equivalent OPr2Ru2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Pr3+ and two Ru4+ atoms to form a mixture of distorted edge and corner-sharing OPr2Ru2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+, two equivalent Ru4+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrBiRu2O7 by Materials Project

PrRu2BiO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Pr3+ is bonded to eight O2- atoms to form distorted PrO8 hexagonal bipyramids that share edges with two equivalent PrO8 hexagonal bipyramids, edges with four equivalent BiO8 hexagonal bipyramids, and edges with six RuO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.27–2.60 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, edges with two equivalent BiO8 hexagonal bipyramids, and edges with four equivalent PrO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–48°. There are two shorter (2.01 Å) and four longer (2.02 Å) Ru–O bond lengths. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, edges with two equivalent PrO8 hexagonal bipyramids, and edges with four equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are four shorter (2.00 Å) and two longer (2.02 Å) Ru–O bond lengths. Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with two equivalent BiO8 hexagonal bipyramids, edges with four equivalent PrO8 hexagonal bipyramids, and edges with six RuO6 octahedra. There are two shorter (2.25 Å) and six longer (2.57 Å) Bi–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Pr3+ and two equivalent Bi3+ atoms to form OPr2Bi2 tetrahedra that share corners with six OPr2Bi2 tetrahedra and an edgeedge with one OPr2Ru2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+, two Ru4+, and one Bi3+ atom. In the third O2- site, O2- is bonded to two equivalent Pr3+ and two equivalent Ru4+ atoms to form a mixture of distorted edge and corner-sharing OPr2Ru2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ru4+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrBi3(Ru2O7)2 by Materials Project

PrBi3(Ru2O7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pr3+ is bonded to eight O2- atoms to form distorted PrO8 hexagonal bipyramids that share edges with six equivalent BiO8 hexagonal bipyramids and edges with six equivalent RuO6 octahedra. There are two shorter (2.28 Å) and six longer (2.59 Å) Pr–O bond lengths. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and edges with six equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. All Ru–O bond lengths are 2.01 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, edges with two equivalent PrO8 hexagonal bipyramids, and edges with four equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–48°. There are four shorter (2.01 Å) and two longer (2.03 Å) Ru–O bond lengths. Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with two equivalent PrO8 hexagonal bipyramids, edges with four equivalent BiO8 hexagonal bipyramids, and edges with six RuO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.25–2.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Pr3+ and three equivalent Bi3+ atoms to form corner-sharing OPrBi3 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ru4+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+, two equivalent Ru4+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗