Materials Data on Pr5(RuO6)2 by Materials Project

Abstract

Pr5(RuO6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to seven O2- atoms to form distorted PrO7 pentagonal bipyramids that share corners with two equivalent PrO6 octahedra, a cornercorner with one PrO7 pentagonal bipyramid, an edgeedge with one PrO6 octahedra, edges with two equivalent RuO6 octahedra, and edges with six PrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Pr–O bond distances ranging from 2.40–2.54 Å. In the second Pr3+ site, Pr3+ is bonded to seven O2- atoms to form distorted PrO7 pentagonal bipyramids that share corners with two equivalent PrO6 octahedra, corners with two equivalent RuO6 octahedra, a cornercorner with one PrO7 pentagonal bipyramid, edges with two equivalent RuO6 octahedra, and edges with six PrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Pr–O bond distances ranging from 2.41–2.54 Å. In the third Pr3+ site, Pr3+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with four equivalent RuO6 octahedra, corners with eight PrO7 pentagonal bipyramids, and edges with two equivalent PrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are four shorter (2.43 Å) and two longer (2.44 Å) Pr–O bond lengths. Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent PrO6 octahedra, corners with two equivalent PrO7 pentagonal bipyramids, edges with two equivalent RuO6 octahedra, and edges with four PrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ru–O bond distances ranging from 1.96–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pr3+ atoms to form OPr4 tetrahedra that share corners with ten OPr3Ru tetrahedra, corners with three equivalent OPr2Ru2 trigonal pyramids, and edges with four OPr3Ru tetrahedra. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Pr3+ and two equivalent Ru+4.50+ atoms. In the third O2- site, O2- is bonded to two Pr3+ and two equivalent Ru+4.50+ atoms to form distorted OPr2Ru2 trigonal pyramids that share corners with eight OPr3Ru tetrahedra, edges with four equivalent OPr3Ru tetrahedra, and an edgeedge with one OPr2Ru2 trigonal pyramid. In the fourth O2- site, O2- is bonded to three Pr3+ and one Ru+4.50+ atom to form distorted OPr3Ru tetrahedra that share corners with ten OPr3Ru tetrahedra, a cornercorner with one OPr2Ru2 trigonal pyramid, edges with three OPr3Ru tetrahedra, and edges with two equivalent OPr2Ru2 trigonal pyramids.